# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2207284'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Chen'
;Guangzhou University
China
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_audit_creation_date             2022-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H8 N6 O3'
_chemical_formula_sum            'C12 H8 N6 O3'
_chemical_formula_weight         284.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4569(11)
_cell_length_b                   9.3238(11)
_cell_length_c                   13.6224(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.127(8)
_cell_angle_gamma                90
_cell_volume                     1153.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2610
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0440 before and 0.0266 after correction.
The Ratio of minimum to maximum transmission is 0.8394.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18248
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1708
_reflns_number_total             2651
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+0.2189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0954
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.42527(17) 0.13257(16) 0.19968(11) 0.0673(5) Uani 1 1 d . . . . .
O2 O 0.37385(16) 0.33565(16) 0.26291(11) 0.0557(4) Uani 1 1 d . . . . .
O3 O 0.25447(13) 0.32217(13) 0.41258(9) 0.0438(3) Uani 1 1 d . . . . .
N1 N 0.02068(15) 0.25364(16) 0.69254(11) 0.0344(3) Uani 1 1 d . . . . .
N2 N -0.03283(16) 0.33856(15) 0.75432(11) 0.0399(4) Uani 1 1 d . . . . .
N3 N -0.03595(16) 0.46636(15) 0.71779(11) 0.0411(4) Uani 1 1 d . . . . .
N4 N 0.01311(16) 0.46935(15) 0.63283(11) 0.0404(4) Uani 1 1 d . . . . .
N5 N 0.11078(16) 0.28957(15) 0.54672(11) 0.0356(4) Uani 1 1 d . . . . .
N6 N 0.14929(14) 0.15231(14) 0.55048(10) 0.0319(3) Uani 1 1 d . . . . .
C1 C 0.04827(18) 0.33567(17) 0.62014(12) 0.0312(4) Uani 1 1 d . . . . .
C2 C 0.22369(17) 0.10237(17) 0.48978(12) 0.0298(4) Uani 1 1 d . . . . .
C3 C 0.27348(17) 0.18979(18) 0.41617(12) 0.0320(4) Uani 1 1 d . . . . .
C4 C 0.34297(17) 0.11661(19) 0.34803(12) 0.0353(4) Uani 1 1 d . . . . .
C5 C 0.36943(18) -0.0258(2) 0.35829(13) 0.0376(4) Uani 1 1 d . . . . .
C6 C 0.3685(2) -0.2587(2) 0.44354(15) 0.0433(5) Uani 1 1 d . . . . .
C7 C 0.3349(2) -0.3402(2) 0.51752(16) 0.0470(5) Uani 1 1 d . . . . .
C8 C 0.2652(2) -0.2784(2) 0.58352(15) 0.0450(5) Uani 1 1 d . . . . .
C9 C 0.2274(2) -0.1357(2) 0.57530(14) 0.0400(4) Uani 1 1 d . . . . .
C10 C 0.26007(17) -0.05023(17) 0.50073(12) 0.0310(4) Uani 1 1 d . . . . .
C11 C 0.33239(17) -0.11298(18) 0.43440(12) 0.0340(4) Uani 1 1 d . . . . .
C12 C 0.3853(2) 0.1940(2) 0.26474(14) 0.0451(5) Uani 1 1 d . . . . .
H5A H 0.4183(19) -0.0696(18) 0.3133(13) 0.045(5) Uiso 1 1 d . . . . .
H9 H 0.1817(18) -0.0960(19) 0.6205(13) 0.043(5) Uiso 1 1 d . . . . .
H6 H 0.4188(19) -0.2972(19) 0.3993(14) 0.050(5) Uiso 1 1 d . . . . .
H8 H 0.2377(19) -0.3363(19) 0.6346(14) 0.048(5) Uiso 1 1 d . . . . .
H7 H 0.362(2) -0.435(2) 0.5239(14) 0.056(6) Uiso 1 1 d . . . . .
H1 H 0.034(2) 0.158(2) 0.7082(15) 0.061(6) Uiso 1 1 d . . . . .
H5 H 0.131(2) 0.353(2) 0.5003(16) 0.066(7) Uiso 1 1 d . . . . .
H2 H 0.337(3) 0.365(2) 0.3165(19) 0.084(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C12 1.201(2) . ?
O2 C12 1.325(2) . ?
O2 H2 0.93(2) . ?
O3 C3 1.2463(19) . ?
N1 N2 1.3521(18) . ?
N1 C1 1.330(2) . ?
N1 H1 0.92(2) . ?
N2 N3 1.2885(19) . ?
N3 N4 1.3617(19) . ?
N4 C1 1.3137(19) . ?
N5 N6 1.3277(18) . ?
N5 C1 1.365(2) . ?
N5 H5 0.92(2) . ?
N6 C2 1.3111(19) . ?
C2 C3 1.468(2) . ?
C2 C10 1.462(2) . ?
C3 C4 1.448(2) . ?
C4 C5 1.351(2) . ?
C4 C12 1.490(2) . ?
C5 C11 1.435(2) . ?
C5 H5A 0.956(18) . ?
C6 C7 1.368(3) . ?
C6 C11 1.398(2) . ?
C6 H6 0.936(19) . ?
C7 C8 1.380(3) . ?
C7 H7 0.91(2) . ?
C8 C9 1.374(2) . ?
C8 H8 0.972(18) . ?
C9 C10 1.391(2) . ?
C9 H9 0.923(18) . ?
C10 C11 1.404(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 O2 H2 108.9(14) . . ?
N2 N1 H1 118.3(13) . . ?
C1 N1 N2 108.02(14) . . ?
C1 N1 H1 133.7(13) . . ?
N3 N2 N1 105.87(13) . . ?
N2 N3 N4 111.75(13) . . ?
C1 N4 N3 104.53(13) . . ?
N6 N5 C1 116.44(14) . . ?
N6 N5 H5 122.6(13) . . ?
C1 N5 H5 120.8(13) . . ?
C2 N6 N5 120.50(14) . . ?
N1 C1 N5 125.20(15) . . ?
N4 C1 N1 109.83(14) . . ?
N4 C1 N5 124.90(15) . . ?
N6 C2 C3 124.32(15) . . ?
N6 C2 C10 115.70(14) . . ?
C10 C2 C3 119.96(14) . . ?
O3 C3 C2 120.45(15) . . ?
O3 C3 C4 121.84(15) . . ?
C4 C3 C2 117.71(15) . . ?
C3 C4 C12 121.71(16) . . ?
C5 C4 C3 120.04(15) . . ?
C5 C4 C12 118.25(16) . . ?
C4 C5 C11 123.77(16) . . ?
C4 C5 H5A 117.5(10) . . ?
C11 C5 H5A 118.7(10) . . ?
C7 C6 C11 120.28(17) . . ?
C7 C6 H6 121.6(11) . . ?
C11 C6 H6 118.1(11) . . ?
C6 C7 C8 119.93(19) . . ?
C6 C7 H7 119.3(12) . . ?
C8 C7 H7 120.7(12) . . ?
C7 C8 H8 120.4(11) . . ?
C9 C8 C7 120.78(19) . . ?
C9 C8 H8 118.8(10) . . ?
C8 C9 C10 120.54(17) . . ?
C8 C9 H9 119.6(11) . . ?
C10 C9 H9 119.9(11) . . ?
C9 C10 C2 122.55(15) . . ?
C9 C10 C11 118.56(16) . . ?
C11 C10 C2 118.88(14) . . ?
C6 C11 C5 120.80(15) . . ?
C6 C11 C10 119.90(16) . . ?
C10 C11 C5 119.30(15) . . ?
O1 C12 O2 120.16(18) . . ?
O1 C12 C4 122.50(19) . . ?
O2 C12 C4 117.32(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C3 C4 C5 176.10(16) . . . . ?
O3 C3 C4 C12 -4.7(2) . . . . ?
N1 N2 N3 N4 0.39(19) . . . . ?
N2 N1 C1 N4 -0.59(19) . . . . ?
N2 N1 C1 N5 176.29(15) . . . . ?
N2 N3 N4 C1 -0.74(19) . . . . ?
N3 N4 C1 N1 0.79(18) . . . . ?
N3 N4 C1 N5 -176.11(16) . . . . ?
N5 N6 C2 C3 1.6(2) . . . . ?
N5 N6 C2 C10 179.96(14) . . . . ?
N6 N5 C1 N1 -1.6(2) . . . . ?
N6 N5 C1 N4 174.87(15) . . . . ?
N6 C2 C3 O3 4.7(2) . . . . ?
N6 C2 C3 C4 -174.54(15) . . . . ?
N6 C2 C10 C9 -4.3(2) . . . . ?
N6 C2 C10 C11 176.49(15) . . . . ?
C1 N1 N2 N3 0.12(18) . . . . ?
C1 N5 N6 C2 -172.89(15) . . . . ?
C2 C3 C4 C5 -4.6(2) . . . . ?
C2 C3 C4 C12 174.57(15) . . . . ?
C2 C10 C11 C5 0.4(2) . . . . ?
C2 C10 C11 C6 179.89(15) . . . . ?
C3 C2 C10 C9 174.15(15) . . . . ?
C3 C2 C10 C11 -5.0(2) . . . . ?
C3 C4 C5 C11 0.0(3) . . . . ?
C3 C4 C12 O1 -170.16(17) . . . . ?
C3 C4 C12 O2 8.1(2) . . . . ?
C4 C5 C11 C6 -177.28(17) . . . . ?
C4 C5 C11 C10 2.2(3) . . . . ?
C5 C4 C12 O1 9.1(3) . . . . ?
C5 C4 C12 O2 -172.63(16) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C7 C6 C11 C5 178.86(18) . . . . ?
C7 C6 C11 C10 -0.6(3) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C8 C9 C10 C2 -179.24(17) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C5 -178.82(15) . . . . ?
C9 C10 C11 C6 0.7(2) . . . . ?
C10 C2 C3 O3 -173.61(15) . . . . ?
C10 C2 C3 C4 7.1(2) . . . . ?
C11 C6 C7 C8 -0.1(3) . . . . ?
C12 C4 C5 C11 -179.21(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0409-6zyj_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2207285'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Chen'
;Guangzhou University
China
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_audit_creation_date             2022-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H18 Dy N18 O9, 3(C6 H16 N), 2(H2 O), 3(H2 O)'
_chemical_formula_sum            'C54 H76 Dy N21 O14'
_chemical_formula_weight         1405.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Dy'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5498(2)
_cell_length_b                   14.6671(2)
_cell_length_c                   17.4729(3)
_cell_angle_alpha                75.5730(10)
_cell_angle_beta                 81.5450(10)
_cell_angle_gamma                73.268(2)
_cell_volume                     3209.98(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29848
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3860
_cell_measurement_theta_min      2.6160
_shelx_estimated_absorpt_T_max   0.546
_shelx_estimated_absorpt_T_min   0.340
_exptl_absorpt_coefficient_mu    6.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44179
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.786
_diffrn_reflns_theta_min         2.620
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     83.00 171.00   0.50    0.43    --   99.00  61.00  60.00  176
  2  ω     86.00 172.00   0.50    0.43    --   99.00  88.00  88.00  172
  3  ω    103.00 171.00   0.50    0.43    --   99.00  61.00  30.00  136
  4  ω     89.00 167.00   0.50    0.43    --   99.00  45.00-180.00  156
  5  ω    -16.00  75.00   0.50    0.11    --   46.92 -88.00 -27.00  182
  6  ω     70.00 112.00   0.50    0.43    --   99.00-125.00  30.00   84
  7  ω     26.00  65.00   0.50    0.43    --   99.00-125.00 -90.00   78
  8  ω     76.00 111.00   0.50    0.43    --   99.00-125.00-150.00   70
  9  ω     26.00 104.00   0.50    0.43    --   99.00-125.00-180.00  156
 10  ω     27.00  53.00   0.50    0.43    --   99.00-125.00-150.00   52
 11  ω     72.00 112.00   0.50    0.43    --   99.00-125.00 -90.00   80
 12  ω     36.00  79.00   0.50    0.43    --   99.00 -94.00-150.00   86
 13  ω     50.00  83.00   0.50    0.43    --   99.00-125.00 -60.00   66
 14  ω     87.00 112.00   0.50    0.43    --   99.00-125.00 -60.00   50
 15  ω     33.00  98.00   0.50    0.43    --   99.00 -94.00  90.00  130
 16  ω     39.00 106.00   0.50    0.43    --   99.00 -94.00  30.00  134
 17  ω     54.00 102.00   0.50    0.43    --   99.00 -88.00 -27.00   96
 18  ω     26.00  92.00   0.50    0.43    --   99.00 -77.00 -90.00  132
 19  ω     28.00  53.00   0.50    0.43    --   99.00 -45.00-150.00   50
 20  ω     28.00  53.00   0.50    0.43    --   99.00 -45.00-180.00   50
 21  ω     31.00  71.00   0.50    0.43    --   99.00 -61.00 -30.00   80
 22  ω     37.00  63.00   0.50    0.43    --   99.00 -61.00 150.00   52
 23  ω    -11.00  29.00   0.50    0.11    --  -46.92  19.00-150.00   80
 24  ω    -24.00  25.00   0.50    0.11    --  -46.92  19.00   0.00   98
 25  ω    -23.00  14.00   0.50    0.11    --  -46.92  19.00  30.00   74
 26  ω    -37.00  24.00   0.50    0.11    --  -46.92  37.00 120.00  122
 27  ω    -48.00   0.00   0.50    0.11    --  -46.92  88.00  88.00   96
 28  ω    -57.00 -31.00   0.50    0.43    --  -99.00 108.00  82.23   52
 29  ω    -90.00 -64.00   0.50    0.43    --  -99.00  88.00  88.00   52
 30  ω   -107.00 -80.00   0.50    0.43    --  -99.00 108.00  82.23   54
 31  ω   -107.00 -30.00   0.50    0.43    --  -99.00 108.00 -53.69  154
 32  ω   -104.00 -58.00   0.50    0.43    --  -99.00  77.00 -90.00   92
 33  ω    -54.00 -28.00   0.50    0.43    --  -99.00  61.00-180.00   52
 34  ω    -79.00 -36.00   0.50    0.11    --  -46.92 -37.00  60.00   86
 35  ω   -119.00 -86.00   0.50    0.11    --  -46.92 -37.00  60.00   66
 36  ω    -68.00 -41.00   0.50    0.43    --  -99.00  61.00 150.00   54
 37  ω   -170.00-102.00   0.50    0.43    --  -99.00 -15.00  30.00  136
 38  ω   -173.00-132.00   0.50    0.43    --  -99.00 -15.00   0.00   82
 39  ω   -169.00 -87.00   0.50    0.43    --  -99.00 -88.00 -27.00  164
 40  ω   -112.00 -84.00   0.50    0.11    --  -46.92-125.00  90.00   56
 41  ω   -119.00 -75.00   0.50    0.11    --  -46.92-125.00 120.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0776327000
_diffrn_orient_matrix_UB_12      0.0224257000
_diffrn_orient_matrix_UB_13      0.0709814000
_diffrn_orient_matrix_UB_21      0.0869921000
_diffrn_orient_matrix_UB_22      0.0103702000
_diffrn_orient_matrix_UB_23      0.0422721000
_diffrn_orient_matrix_UB_31      -0.0243756000
_diffrn_orient_matrix_UB_32      0.1096412000
_diffrn_orient_matrix_UB_33      -0.0389595000
_diffrn_oxdiff_digest_frames     
;
0171c65252fced743ebd9ff8129cb0836a0004322e4
;
_diffrn_oxdiff_digest_hkl        
;
01166f8e8a87daae75d9198294720e40876a4c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11743
_reflns_number_total             12616
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         12616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+12.3491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O10(H10B,H10C), O11(H11A,H11B)
2.b Ternary CH refined with riding coordinates:
 N19(H19A), N20(H20A), N21(H21A)
2.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B), C45(H45A,
 H45B), C47(H47A,H47B), C49(H49A,H49B), C52(H52A,H52B), C53(H53A,H53B)
2.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N10(H10), N16(H16), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10A),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C29(H29), C31(H31), C32(H32),
  C33(H33), C34(H34)
2.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.78530(2) 0.30831(2) 0.76412(2) 0.02027(7) Uani 1 1 d . . . . .
O1 O 0.8581(2) 0.14070(19) 0.80121(17) 0.0251(6) Uani 1 1 d . . . . .
O2 O 0.8463(2) -0.0198(2) 0.78844(19) 0.0336(7) Uani 1 1 d . . . . .
O3 O 0.9632(3) -0.1551(2) 0.83845(19) 0.0334(7) Uani 1 1 d . . . . .
O4 O 0.7364(2) 0.2494(2) 0.66903(17) 0.0283(6) Uani 1 1 d . . . . .
O5 O 0.8070(3) 0.1942(3) 0.5464(2) 0.0506(10) Uani 1 1 d . . . . .
O6 O 0.7282(4) 0.1131(4) 0.4968(2) 0.0679(14) Uani 1 1 d . . . . .
O7 O 0.9268(2) 0.2944(2) 0.67207(16) 0.0253(6) Uani 1 1 d . . . . .
O8 O 1.0902(3) 0.1755(2) 0.6388(2) 0.0415(8) Uani 1 1 d . . . . .
O9 O 1.1667(3) 0.1980(3) 0.5172(2) 0.0506(10) Uani 1 1 d . . . . .
N1 N 0.8437(3) 0.4378(2) 0.7951(2) 0.0227(7) Uani 1 1 d . . . . .
N2 N 0.8154(3) 0.5354(2) 0.7820(2) 0.0257(7) Uani 1 1 d . . . . .
H2 H 0.7601 0.5738 0.7589 0.031 Uiso 1 1 calc R . . . .
N3 N 0.8837(3) 0.5646(2) 0.8094(2) 0.0255(7) Uani 1 1 d . . . . .
N4 N 0.9589(3) 0.4873(2) 0.8416(2) 0.0236(7) Uani 1 1 d . . . . .
N5 N 0.9874(3) 0.3152(2) 0.8599(2) 0.0216(7) Uani 1 1 d . . . . .
N6 N 0.9445(2) 0.2547(2) 0.84556(19) 0.0194(6) Uani 1 1 d . . . . .
N7 N 0.7150(3) 0.2890(2) 0.9021(2) 0.0241(7) Uani 1 1 d . . . . .
N8 N 0.7372(3) 0.3067(2) 0.9691(2) 0.0271(7) Uani 1 1 d . . . . .
N9 N 0.6662(3) 0.2876(2) 1.0258(2) 0.0285(8) Uani 1 1 d . . . . .
N10 N 0.5965(3) 0.2572(2) 0.9988(2) 0.0272(7) Uani 1 1 d . . . . .
H10 H 0.5417 0.2403 1.0253 0.033 Uiso 1 1 calc R . . . .
N11 N 0.5774(3) 0.2296(2) 0.8732(2) 0.0246(7) Uani 1 1 d . . . . .
N12 N 0.6248(3) 0.2356(2) 0.80422(19) 0.0222(7) Uani 1 1 d . . . . .
N13 N 0.6286(3) 0.4445(2) 0.7554(2) 0.0251(7) Uani 1 1 d . . . . .
N14 N 0.5458(3) 0.4744(3) 0.8047(2) 0.0310(8) Uani 1 1 d . . . . .
N15 N 0.4960(3) 0.5634(3) 0.7724(2) 0.0327(8) Uani 1 1 d . . . . .
N16 N 0.5436(3) 0.5946(3) 0.7017(2) 0.0318(8) Uani 1 1 d . . . . .
H16 H 0.5250 0.6515 0.6686 0.038 Uiso 1 1 calc R . . . .
N17 N 0.6947(3) 0.5220(2) 0.6260(2) 0.0260(7) Uani 1 1 d . . . . .
N18 N 0.7702(3) 0.4456(2) 0.6357(2) 0.0228(7) Uani 1 1 d . . . . .
C1 C 0.9312(3) 0.4110(3) 0.8317(2) 0.0203(8) Uani 1 1 d . . . . .
C2 C 0.9890(3) 0.1558(3) 0.8700(2) 0.0218(8) Uani 1 1 d . . . . .
C3 C 0.9392(3) 0.0990(3) 0.8426(2) 0.0216(8) Uani 1 1 d . . . . .
C4 C 0.9798(3) -0.0046(3) 0.8562(2) 0.0250(8) Uani 1 1 d . . . . .
C5 C 1.0641(3) -0.0485(3) 0.8991(3) 0.0269(9) Uani 1 1 d . . . . .
H5 H 1.0910 -0.1173 0.9074 0.032 Uiso 1 1 calc R . . . .
C6 C 1.1129(3) 0.0052(3) 0.9314(2) 0.0255(8) Uani 1 1 d . . . . .
C7 C 1.1969(4) -0.0440(3) 0.9781(3) 0.0320(10) Uani 1 1 d . . . . .
H7 H 1.2235 -0.1126 0.9843 0.038 Uiso 1 1 calc R . . . .
C8 C 1.2407(4) 0.0052(3) 1.0145(3) 0.0344(10) Uani 1 1 d . . . . .
H8 H 1.2983 -0.0285 1.0449 0.041 Uiso 1 1 calc R . . . .
C9 C 1.1996(3) 0.1061(3) 1.0065(3) 0.0311(9) Uani 1 1 d . . . . .
H9 H 1.2280 0.1400 1.0338 0.037 Uiso 1 1 calc R . . . .
C10 C 1.1187(3) 0.1575(3) 0.9599(2) 0.0256(8) Uani 1 1 d . . . . .
H10A H 1.0931 0.2261 0.9550 0.031 Uiso 1 1 calc R . . . .
C11 C 1.0737(3) 0.1091(3) 0.9197(2) 0.0222(8) Uani 1 1 d . . . . .
C12 C 0.9298(3) -0.0666(3) 0.8279(3) 0.0285(9) Uani 1 1 d . . . . .
C13 C 0.6283(3) 0.2584(3) 0.9233(2) 0.0234(8) Uani 1 1 d . . . . .
C14 C 0.5900(3) 0.2066(3) 0.7455(2) 0.0253(8) Uani 1 1 d . . . . .
C15 C 0.6596(3) 0.2099(3) 0.6768(3) 0.0273(9) Uani 1 1 d . . . . .
C16 C 0.6478(4) 0.1670(3) 0.6142(3) 0.0339(10) Uani 1 1 d . . . . .
C17 C 0.5617(4) 0.1356(4) 0.6175(3) 0.0379(11) Uani 1 1 d . . . . .
H17 H 0.5535 0.1085 0.5756 0.045 Uiso 1 1 calc R . . . .
C18 C 0.4836(4) 0.1419(3) 0.6814(3) 0.0315(10) Uani 1 1 d . . . . .
C19 C 0.3932(4) 0.1130(4) 0.6797(3) 0.0410(12) Uani 1 1 d . . . . .
H19 H 0.3842 0.0910 0.6351 0.049 Uiso 1 1 calc R . . . .
C20 C 0.3185(4) 0.1164(4) 0.7417(3) 0.0433(12) Uani 1 1 d . . . . .
H20 H 0.2572 0.0983 0.7397 0.052 Uiso 1 1 calc R . . . .
C21 C 0.3334(4) 0.1465(4) 0.8073(3) 0.0420(12) Uani 1 1 d . . . . .
H21 H 0.2819 0.1478 0.8505 0.050 Uiso 1 1 calc R . . . .
C22 C 0.4206(4) 0.1745(3) 0.8116(3) 0.0339(10) Uani 1 1 d . . . . .
H22 H 0.4287 0.1939 0.8578 0.041 Uiso 1 1 calc R . . . .
C23 C 0.4978(3) 0.1748(3) 0.7485(3) 0.0273(9) Uani 1 1 d . . . . .
C24 C 0.7299(5) 0.1560(4) 0.5484(3) 0.0437(12) Uani 1 1 d . . . . .
C25 C 0.6252(3) 0.5201(3) 0.6932(3) 0.0256(8) Uani 1 1 d . . . . .
C26 C 0.8468(3) 0.4305(3) 0.5746(2) 0.0236(8) Uani 1 1 d . . . . .
C27 C 0.9269(3) 0.3462(3) 0.5988(2) 0.0245(8) Uani 1 1 d . . . . .
C28 C 1.0119(3) 0.3161(3) 0.5426(3) 0.0286(9) Uani 1 1 d . . . . .
C29 C 1.0153(3) 0.3727(3) 0.4676(3) 0.0290(9) Uani 1 1 d . . . . .
H29 H 1.0726 0.3535 0.4313 0.035 Uiso 1 1 calc R . . . .
C30 C 0.9369(3) 0.4587(3) 0.4419(3) 0.0280(9) Uani 1 1 d . . . . .
C31 C 0.9460(4) 0.5148(3) 0.3639(3) 0.0313(9) Uani 1 1 d . . . . .
H31 H 1.0049 0.4945 0.3292 0.038 Uiso 1 1 calc R . . . .
C32 C 0.8713(4) 0.5979(3) 0.3375(3) 0.0346(10) Uani 1 1 d . . . . .
H32 H 0.8781 0.6352 0.2850 0.042 Uiso 1 1 calc R . . . .
C33 C 0.7850(4) 0.6274(3) 0.3887(3) 0.0347(10) Uani 1 1 d . . . . .
H33 H 0.7328 0.6847 0.3702 0.042 Uiso 1 1 calc R . . . .
C34 C 0.7737(4) 0.5751(3) 0.4657(3) 0.0309(9) Uani 1 1 d . . . . .
H34 H 0.7140 0.5970 0.4990 0.037 Uiso 1 1 calc R . . . .
C35 C 0.8496(3) 0.4896(3) 0.4951(2) 0.0258(8) Uani 1 1 d . . . . .
C36 C 1.0962(4) 0.2255(3) 0.5646(3) 0.0358(10) Uani 1 1 d . . . . .
O10 O 0.8168(3) 0.7363(2) 0.8682(2) 0.0367(7) Uani 1 1 d . . . . .
H10B H 0.8408 0.6835 0.8499 0.055 Uiso 1 1 d G . . . .
H10C H 0.8629 0.7690 0.8508 0.055 Uiso 1 1 d G . . . .
O11 O 0.3061(2) 0.6390(2) 0.84772(18) 0.0293(6) Uani 1 1 d . . . . .
H11A H 0.3179 0.6684 0.8816 0.044 Uiso 1 1 d G . . . .
H11B H 0.3654 0.6229 0.8208 0.044 Uiso 1 1 d G . . . .
N19 N 0.6359(3) 0.8386(3) 0.7968(2) 0.0357(9) Uani 1 1 d . . . . .
H19A H 0.6989 0.8006 0.8253 0.043 Uiso 1 1 calc R . . . .
C37 C 0.6721(4) 0.8650(4) 0.7104(3) 0.0440(12) Uani 1 1 d . . . . .
H37A H 0.6120 0.9045 0.6803 0.053 Uiso 1 1 calc R . . . .
H37B H 0.7210 0.9057 0.7043 0.053 Uiso 1 1 calc R . . . .
C38 C 0.7244(6) 0.7773(5) 0.6756(4) 0.071(2) Uani 1 1 d . . . . .
H38A H 0.7573 0.7983 0.6228 0.106 Uiso 1 1 calc GR . . . .
H38B H 0.6730 0.7439 0.6713 0.106 Uiso 1 1 calc GR . . . .
H38C H 0.7771 0.7325 0.7099 0.106 Uiso 1 1 calc GR . . . .
C39 C 0.5636(4) 0.7734(3) 0.8136(3) 0.0406(11) Uani 1 1 d . . . . .
H39A H 0.5975 0.7144 0.7922 0.049 Uiso 1 1 calc R . . . .
H39B H 0.5506 0.7522 0.8716 0.049 Uiso 1 1 calc R . . . .
C40 C 0.4617(5) 0.8226(4) 0.7778(4) 0.0536(14) Uani 1 1 d . . . . .
H40A H 0.4739 0.8432 0.7202 0.080 Uiso 1 1 calc GR . . . .
H40B H 0.4265 0.8799 0.8001 0.080 Uiso 1 1 calc GR . . . .
H40C H 0.4183 0.7769 0.7900 0.080 Uiso 1 1 calc GR . . . .
C41 C 0.5926(4) 0.9294(3) 0.8289(3) 0.0389(11) Uani 1 1 d . . . . .
H41A H 0.5354 0.9729 0.7972 0.047 Uiso 1 1 calc R . . . .
H41B H 0.6472 0.9641 0.8220 0.047 Uiso 1 1 calc R . . . .
C42 C 0.5529(4) 0.9113(4) 0.9150(3) 0.0440(12) Uani 1 1 d . . . . .
H42A H 0.4901 0.8888 0.9210 0.066 Uiso 1 1 calc GR . . . .
H42B H 0.5369 0.9720 0.9339 0.066 Uiso 1 1 calc GR . . . .
H42C H 0.6057 0.8614 0.9462 0.066 Uiso 1 1 calc GR . . . .
N20 N 0.2513(3) 0.4748(3) 0.9324(2) 0.0312(8) Uani 1 1 d . . . . .
H20A H 0.2747 0.5334 0.9021 0.037 Uiso 1 1 calc R . . . .
C43 C 0.3404(4) 0.4053(4) 0.9762(3) 0.0425(12) Uani 1 1 d . . . . .
H43A H 0.3952 0.3786 0.9374 0.051 Uiso 1 1 calc R . . . .
H43B H 0.3167 0.3501 1.0114 0.051 Uiso 1 1 calc R . . . .
C44 C 0.3855(4) 0.4521(4) 1.0252(3) 0.0428(12) Uani 1 1 d . . . . .
H44A H 0.4026 0.5108 0.9918 0.064 Uiso 1 1 calc GR . . . .
H44B H 0.4483 0.4060 1.0469 0.064 Uiso 1 1 calc GR . . . .
H44C H 0.3349 0.4700 1.0688 0.064 Uiso 1 1 calc GR . . . .
C45 C 0.2247(4) 0.4279(4) 0.8725(4) 0.0474(13) Uani 1 1 d . . . . .
H45A H 0.2253 0.3593 0.8976 0.057 Uiso 1 1 calc R . . . .
H45B H 0.1540 0.4627 0.8567 0.057 Uiso 1 1 calc R . . . .
C46 C 0.2991(5) 0.4299(4) 0.7999(4) 0.0519(14) Uani 1 1 d . . . . .
H46A H 0.2792 0.3988 0.7631 0.078 Uiso 1 1 calc GR . . . .
H46B H 0.3690 0.3946 0.8150 0.078 Uiso 1 1 calc GR . . . .
H46C H 0.2975 0.4977 0.7740 0.078 Uiso 1 1 calc GR . . . .
C47 C 0.1599(4) 0.5090(4) 0.9869(3) 0.0405(11) Uani 1 1 d . . . . .
H47A H 0.1842 0.5231 1.0324 0.049 Uiso 1 1 calc R . . . .
H47B H 0.1254 0.4557 1.0079 0.049 Uiso 1 1 calc R . . . .
C48 C 0.0819(3) 0.5990(3) 0.9480(3) 0.0346(10) Uani 1 1 d . . . . .
H48A H 0.0544 0.5845 0.9048 0.052 Uiso 1 1 calc GR . . . .
H48B H 0.1156 0.6519 0.9266 0.052 Uiso 1 1 calc GR . . . .
H48C H 0.0253 0.6187 0.9872 0.052 Uiso 1 1 calc GR . . . .
N21 N 0.8594(4) 0.1721(3) 0.3617(3) 0.0441(10) Uani 1 1 d . . . . .
H21A H 0.8187 0.1500 0.4120 0.053 Uiso 1 1 calc R . . . .
C49 C 0.8540(6) 0.2766(5) 0.3569(4) 0.0600(16) Uani 1 1 d . . . . .
H49A H 0.7804 0.3142 0.3584 0.072 Uiso 1 1 calc R . . . .
H49B H 0.8831 0.2811 0.4042 0.072 Uiso 1 1 calc R . . . .
C50 C 0.9101(7) 0.3226(5) 0.2844(4) 0.070(2) Uani 1 1 d . . . . .
H50A H 0.8840 0.3161 0.2372 0.106 Uiso 1 1 calc GR . . . .
H50B H 0.9842 0.2901 0.2849 0.106 Uiso 1 1 calc GR . . . .
H50C H 0.8990 0.3919 0.2835 0.106 Uiso 1 1 calc GR . . . .
C51 C 1.0246(6) 0.1111(6) 0.4293(5) 0.077(2) Uani 1 1 d . . . . .
H51A H 1.0412 0.1743 0.4161 0.115 Uiso 1 1 calc GR . . . .
H51B H 1.0888 0.0585 0.4332 0.115 Uiso 1 1 calc GR . . . .
H51C H 0.9827 0.1045 0.4801 0.115 Uiso 1 1 calc GR . . . .
C52 C 0.9660(5) 0.1051(5) 0.3665(4) 0.0621(16) Uani 1 1 d . . . . .
H52A H 0.9609 0.0372 0.3753 0.075 Uiso 1 1 calc R . . . .
H52B H 1.0058 0.1197 0.3147 0.075 Uiso 1 1 calc R . . . .
C53 C 0.8072(5) 0.1618(5) 0.2950(4) 0.0535(14) Uani 1 1 d . . . . .
H53A H 0.7421 0.2143 0.2880 0.064 Uiso 1 1 calc R . . . .
H53B H 0.8525 0.1714 0.2454 0.064 Uiso 1 1 calc R . . . .
C54 C 0.7832(6) 0.0683(5) 0.3064(4) 0.0693(18) Uani 1 1 d . . . . .
H54A H 0.7454 0.0694 0.2623 0.104 Uiso 1 1 calc GR . . . .
H54B H 0.7404 0.0566 0.3563 0.104 Uiso 1 1 calc GR . . . .
H54C H 0.8475 0.0160 0.3081 0.104 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.331(3) . ?
Dy1 O4 2.306(3) . ?
Dy1 O7 2.310(3) . ?
Dy1 N1 2.455(3) . ?
Dy1 N6 2.582(3) . ?
Dy1 N7 2.438(3) . ?
Dy1 N12 2.622(3) . ?
Dy1 N13 2.454(3) . ?
Dy1 N18 2.604(3) . ?
O1 C3 1.315(5) . ?
O2 C12 1.331(5) . ?
O3 C12 1.221(5) . ?
O4 C15 1.306(5) . ?
O5 C24 1.313(6) . ?
O6 C24 1.227(6) . ?
O7 C27 1.315(5) . ?
O8 C36 1.324(6) . ?
O9 C36 1.215(6) . ?
N1 N2 1.341(5) . ?
N1 C1 1.341(5) . ?
N2 N3 1.314(5) . ?
N3 N4 1.351(5) . ?
N4 C1 1.333(5) . ?
N5 N6 1.279(4) . ?
N5 C1 1.395(5) . ?
N6 C2 1.384(5) . ?
N7 N8 1.352(5) . ?
N7 C13 1.346(5) . ?
N8 N9 1.313(5) . ?
N9 N10 1.338(5) . ?
N10 C13 1.324(5) . ?
N11 N12 1.275(5) . ?
N11 C13 1.397(5) . ?
N12 C14 1.390(5) . ?
N13 N14 1.348(5) . ?
N13 C25 1.341(5) . ?
N14 N15 1.309(5) . ?
N15 N16 1.344(5) . ?
N16 C25 1.333(5) . ?
N17 N18 1.275(5) . ?
N17 C25 1.393(5) . ?
N18 C26 1.387(5) . ?
C2 C3 1.413(5) . ?
C2 C11 1.444(5) . ?
C3 C4 1.430(5) . ?
C4 C5 1.367(6) . ?
C4 C12 1.486(6) . ?
C5 C6 1.418(6) . ?
C6 C7 1.411(6) . ?
C6 C11 1.434(5) . ?
C7 C8 1.366(6) . ?
C8 C9 1.402(6) . ?
C9 C10 1.384(6) . ?
C10 C11 1.412(6) . ?
C14 C15 1.413(6) . ?
C14 C23 1.444(6) . ?
C15 C16 1.437(6) . ?
C16 C17 1.361(7) . ?
C16 C24 1.483(7) . ?
C17 C18 1.422(7) . ?
C18 C19 1.413(7) . ?
C18 C23 1.430(6) . ?
C19 C20 1.369(8) . ?
C20 C21 1.386(8) . ?
C21 C22 1.375(7) . ?
C22 C23 1.405(7) . ?
C26 C27 1.409(6) . ?
C26 C35 1.445(6) . ?
C27 C28 1.441(6) . ?
C28 C29 1.367(6) . ?
C28 C36 1.490(6) . ?
C29 C30 1.417(6) . ?
C30 C31 1.414(6) . ?
C30 C35 1.431(6) . ?
C31 C32 1.367(7) . ?
C32 C33 1.395(7) . ?
C33 C34 1.383(6) . ?
C34 C35 1.409(6) . ?
N19 C37 1.507(6) . ?
N19 C39 1.508(6) . ?
N19 C41 1.503(6) . ?
C37 C38 1.506(8) . ?
C39 C40 1.508(8) . ?
C41 C42 1.507(7) . ?
N20 C43 1.503(6) . ?
N20 C45 1.521(6) . ?
N20 C47 1.492(6) . ?
C43 C44 1.505(7) . ?
C45 C46 1.499(8) . ?
C47 C48 1.511(7) . ?
N21 C49 1.496(7) . ?
N21 C52 1.495(8) . ?
N21 C53 1.508(7) . ?
C49 C50 1.492(9) . ?
C51 C52 1.479(9) . ?
C53 C54 1.459(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 N1 126.82(10) . . ?
O1 Dy1 N6 63.93(9) . . ?
O1 Dy1 N7 83.44(10) . . ?
O1 Dy1 N12 76.17(10) . . ?
O1 Dy1 N13 147.81(11) . . ?
O1 Dy1 N18 138.36(10) . . ?
O4 Dy1 O1 77.17(10) . . ?
O4 Dy1 O7 76.32(10) . . ?
O4 Dy1 N1 147.47(11) . . ?
O4 Dy1 N6 134.16(10) . . ?
O4 Dy1 N7 125.25(11) . . ?
O4 Dy1 N12 63.50(10) . . ?
O4 Dy1 N13 91.82(11) . . ?
O4 Dy1 N18 73.47(10) . . ?
O7 Dy1 O1 81.06(10) . . ?
O7 Dy1 N1 85.58(11) . . ?
O7 Dy1 N6 74.63(10) . . ?
O7 Dy1 N7 149.50(10) . . ?
O7 Dy1 N12 137.10(10) . . ?
O7 Dy1 N13 126.09(10) . . ?
O7 Dy1 N18 63.84(10) . . ?
N1 Dy1 N6 62.89(10) . . ?
N1 Dy1 N12 136.93(11) . . ?
N1 Dy1 N18 74.32(11) . . ?
N6 Dy1 N12 123.90(10) . . ?
N6 Dy1 N18 121.60(10) . . ?
N7 Dy1 N1 82.94(11) . . ?
N7 Dy1 N6 74.98(11) . . ?
N7 Dy1 N12 62.27(11) . . ?
N7 Dy1 N13 78.48(11) . . ?
N7 Dy1 N18 137.94(11) . . ?
N13 Dy1 N1 77.19(11) . . ?
N13 Dy1 N6 134.00(11) . . ?
N13 Dy1 N12 71.88(11) . . ?
N13 Dy1 N18 62.37(11) . . ?
N18 Dy1 N12 114.48(10) . . ?
C3 O1 Dy1 125.3(2) . . ?
C15 O4 Dy1 126.4(3) . . ?
C27 O7 Dy1 124.6(2) . . ?
N2 N1 Dy1 137.8(3) . . ?
N2 N1 C1 104.7(3) . . ?
C1 N1 Dy1 117.4(2) . . ?
N3 N2 N1 108.9(3) . . ?
N2 N3 N4 110.6(3) . . ?
C1 N4 N3 103.4(3) . . ?
N6 N5 C1 110.7(3) . . ?
N5 N6 Dy1 123.0(2) . . ?
N5 N6 C2 118.9(3) . . ?
C2 N6 Dy1 118.0(2) . . ?
N8 N7 Dy1 136.3(3) . . ?
C13 N7 Dy1 119.1(3) . . ?
C13 N7 N8 104.5(3) . . ?
N9 N8 N7 108.5(3) . . ?
N8 N9 N10 110.6(3) . . ?
C13 N10 N9 104.6(3) . . ?
N12 N11 C13 110.6(3) . . ?
N11 N12 Dy1 122.6(3) . . ?
N11 N12 C14 120.5(3) . . ?
C14 N12 Dy1 116.9(3) . . ?
N14 N13 Dy1 136.1(3) . . ?
C25 N13 Dy1 117.8(3) . . ?
C25 N13 N14 105.0(3) . . ?
N15 N14 N13 108.6(3) . . ?
N14 N15 N16 110.5(3) . . ?
C25 N16 N15 104.3(3) . . ?
N18 N17 C25 110.3(3) . . ?
N17 N18 Dy1 123.2(3) . . ?
N17 N18 C26 120.0(3) . . ?
C26 N18 Dy1 116.8(2) . . ?
N1 C1 N5 125.6(3) . . ?
N4 C1 N1 112.4(3) . . ?
N4 C1 N5 122.0(3) . . ?
N6 C2 C3 112.0(3) . . ?
N6 C2 C11 127.6(3) . . ?
C3 C2 C11 120.3(3) . . ?
O1 C3 C2 120.7(3) . . ?
O1 C3 C4 119.1(3) . . ?
C2 C3 C4 120.1(4) . . ?
C3 C4 C12 121.6(4) . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 C12 118.9(4) . . ?
C4 C5 C6 122.2(4) . . ?
C5 C6 C11 120.0(4) . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 C11 120.0(4) . . ?
C8 C7 C6 121.2(4) . . ?
C7 C8 C9 119.1(4) . . ?
C10 C9 C8 121.5(4) . . ?
C9 C10 C11 120.6(4) . . ?
C6 C11 C2 117.6(4) . . ?
C10 C11 C2 124.9(3) . . ?
C10 C11 C6 117.4(4) . . ?
O2 C12 C4 116.0(3) . . ?
O3 C12 O2 121.1(4) . . ?
O3 C12 C4 122.9(4) . . ?
N7 C13 N11 125.1(4) . . ?
N10 C13 N7 111.9(4) . . ?
N10 C13 N11 123.0(4) . . ?
N12 C14 C15 110.9(4) . . ?
N12 C14 C23 128.4(4) . . ?
C15 C14 C23 120.6(4) . . ?
O4 C15 C14 121.6(4) . . ?
O4 C15 C16 118.6(4) . . ?
C14 C15 C16 119.8(4) . . ?
C15 C16 C24 119.8(4) . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 C24 121.2(4) . . ?
C16 C17 C18 122.5(4) . . ?
C17 C18 C23 120.1(4) . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 C23 119.9(4) . . ?
C20 C19 C18 120.7(5) . . ?
C19 C20 C21 119.2(5) . . ?
C22 C21 C20 122.0(5) . . ?
C21 C22 C23 120.6(5) . . ?
C18 C23 C14 117.3(4) . . ?
C22 C23 C14 125.2(4) . . ?
C22 C23 C18 117.5(4) . . ?
O5 C24 C16 117.6(4) . . ?
O6 C24 O5 119.6(5) . . ?
O6 C24 C16 122.8(5) . . ?
N13 C25 N17 125.6(4) . . ?
N16 C25 N13 111.5(4) . . ?
N16 C25 N17 122.8(4) . . ?
N18 C26 C27 111.3(3) . . ?
N18 C26 C35 127.3(4) . . ?
C27 C26 C35 121.4(4) . . ?
O7 C27 C26 121.6(4) . . ?
O7 C27 C28 118.8(4) . . ?
C26 C27 C28 119.6(4) . . ?
C27 C28 C36 121.5(4) . . ?
C29 C28 C27 119.0(4) . . ?
C29 C28 C36 119.5(4) . . ?
C28 C29 C30 122.7(4) . . ?
C29 C30 C35 120.1(4) . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 C35 120.0(4) . . ?
C32 C31 C30 121.0(4) . . ?
C31 C32 C33 119.2(4) . . ?
C34 C33 C32 121.6(4) . . ?
C33 C34 C35 120.7(4) . . ?
C30 C35 C26 117.2(4) . . ?
C34 C35 C26 125.5(4) . . ?
C34 C35 C30 117.4(4) . . ?
O8 C36 C28 116.6(4) . . ?
O9 C36 O8 121.3(4) . . ?
O9 C36 C28 122.1(4) . . ?
C37 N19 C39 113.6(4) . . ?
C41 N19 C37 110.0(4) . . ?
C41 N19 C39 113.2(4) . . ?
C38 C37 N19 113.1(4) . . ?
C40 C39 N19 113.0(4) . . ?
N19 C41 C42 114.3(4) . . ?
C43 N20 C45 109.4(4) . . ?
C47 N20 C43 112.4(4) . . ?
C47 N20 C45 112.2(4) . . ?
N20 C43 C44 113.1(4) . . ?
C46 C45 N20 112.3(4) . . ?
N20 C47 C48 113.6(4) . . ?
C49 N21 C53 111.1(5) . . ?
C52 N21 C49 114.5(5) . . ?
C52 N21 C53 111.0(4) . . ?
C50 C49 N21 114.1(5) . . ?
C51 C52 N21 115.2(6) . . ?
C54 C53 N21 114.9(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.221
_oxdiff_exptl_absorpt_empirical_full_min 0.651
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0318-8zyj_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2207286'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Chen'
;Guangzhou University
China
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_audit_creation_date             2022-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C39 H25 Dy2 N19 O11,2(C3 H7 N O), (C H4 O), 2(H2 O)'
_chemical_formula_sum            'C46 H47 Dy2 N21 O16'
_chemical_formula_weight         1475.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Dy'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.56781(18)
_cell_length_b                   12.14163(10)
_cell_length_c                   23.5494(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.8928(9)
_cell_angle_gamma                90
_cell_volume                     6314.26(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21426
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.6220
_cell_measurement_theta_min      3.6140
_shelx_estimated_absorpt_T_max   0.352
_shelx_estimated_absorpt_T_min   0.110
_exptl_absorpt_coefficient_mu    13.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49042
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.594
_diffrn_reflns_theta_min         3.836
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  -2.00   0.50    0.80    --  -46.93 108.00 -44.00  100
  2  ω     14.00  81.00   0.50    0.80    --   46.93-108.00-141.00  134
  3  ω    -78.00 -52.00   0.50    3.20    --  -99.00 108.00 -44.00   52
  4  ω   -139.00 -94.00   0.50    3.20    --  -99.00-108.00-141.00   90
  5  ω     89.00 151.00   0.50    3.20    --   99.00 108.00 -44.00  124
  6  ω     43.00  68.00   0.50    3.20    --   99.00-108.00-141.00   50
  7  ω    -20.00  29.00   0.50    0.80    --  -46.93  19.00  90.00   98
  8  ω    -24.00  26.00   0.50    0.80    --  -46.93  57.00 120.00  100
  9  ω    -14.00  12.00   0.50    0.80    --  -46.93  19.00 -30.00   52
 10  ω     -2.00  25.00   0.50    0.80    --   46.93 -57.00   0.00   54
 11  ω    -17.00  18.00   0.50    0.80    --   46.93 -19.00 120.00   70
 12  ω   -104.00 -28.00   0.50    3.20    --  -99.00  77.00  60.00  152
 13  ω    -69.00 -44.00   0.50    3.20    --  -99.00  61.00 150.00   50
 14  ω   -166.00 -87.00   0.50    3.20    --  -99.00 -30.00 -60.00  158
 15  ω    -69.00 -27.00   0.50    3.20    --  -99.00  61.00  30.00   84
 16  ω   -173.00 -92.00   0.50    3.20    --  -99.00 -15.00  60.00  162
 17  ω    -69.00 -29.00   0.50    3.20    --  -99.00  61.00 -60.00   80
 18  ω   -109.00 -26.00   0.50    3.20    --  -99.00 125.00 120.00  166
 19  ω     27.00  52.00   0.50    3.20    --   99.00 -45.00 120.00   50
 20  ω     35.00  66.00   0.50    3.20    --   99.00 -61.00  30.00   62
 21  ω     27.00  53.00   0.50    3.20    --   99.00 -61.00   0.00   52
 22  ω     34.00  59.00   0.50    3.20    --   99.00 -61.00  90.00   50
 23  ω     29.00  70.00   0.50    3.20    --   99.00 -61.00 -90.00   82
 24  ω     26.00  68.00   0.50    3.20    --   99.00 -61.00-150.00   84
 25  ω     28.00  53.00   0.50    3.20    --   99.00 -45.00 -60.00   50
 26  ω     28.00  53.00   0.50    3.20    --   99.00 -45.00  90.00   50
 27  ω     27.00  52.00   0.50    3.20    --   99.00 -45.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0423391000
_diffrn_orient_matrix_UB_12      -0.0985047000
_diffrn_orient_matrix_UB_13      0.0028181000
_diffrn_orient_matrix_UB_21      0.0277915000
_diffrn_orient_matrix_UB_22      -0.0139399000
_diffrn_orient_matrix_UB_23      0.0650744000
_diffrn_orient_matrix_UB_31      -0.0479702000
_diffrn_orient_matrix_UB_32      0.0786716000
_diffrn_orient_matrix_UB_33      0.0151810000
_diffrn_oxdiff_digest_frames     
;
01f9996a8f53ac6d892314d727ad199ecf00035e899
;
_diffrn_oxdiff_digest_hkl        
;
01b36b12fa1717f439bc8cf7a4b09194e0af96
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11163
_reflns_number_total             12343
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.526
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         12343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²+20.5138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 N8(H8), N16(H16), C0AA(H0AA), C17(H17), C29(H29), C5(H5), C5AA(H5AA),
 C21(H21), C34(H34), C1AA(H1AA), C31(H31), C7(H7), C10(H10), C32(H32), C33(H33),
  C8(H8A), C9(H9)
2.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.25039(2) 0.42073(2) 0.78157(2) 0.02849(8) Uani 1 1 d . . . . .
Dy2 Dy 0.21792(2) 0.40003(3) 0.62403(2) 0.03627(9) Uani 1 1 d . . . . .
O4 O 0.29881(14) 0.4026(3) 0.70494(14) 0.0306(7) Uani 1 1 d . . . . .
O7 O 0.19113(14) 0.3109(3) 0.70695(14) 0.0334(7) Uani 1 1 d . . . . .
O1 O 0.20477(14) 0.5279(3) 0.70197(14) 0.0318(7) Uani 1 1 d . . . . .
O5 O 0.30444(16) 0.4828(3) 0.60183(16) 0.0430(9) Uani 1 1 d . . . . .
O6 O 0.39532(16) 0.4876(3) 0.58104(16) 0.0453(9) Uani 1 1 d . . . . .
O2 O 0.14980(18) 0.5361(3) 0.58902(17) 0.0471(9) Uani 1 1 d . . . . .
O10 O 0.27436(17) 0.2471(3) 0.60445(17) 0.0454(9) Uani 1 1 d . . . . .
O8 O 0.14358(17) 0.2720(4) 0.59001(16) 0.0475(9) Uani 1 1 d . . . . .
N7 N 0.25651(19) 0.2748(4) 0.85666(18) 0.0366(9) Uani 1 1 d . . . . .
N12 N 0.33827(17) 0.2775(3) 0.79190(17) 0.0306(8) Uani 1 1 d . . . . .
O11 O 0.20422(19) 0.4112(4) 0.51905(18) 0.0598(12) Uani 1 1 d . . . . .
H11A H 0.1742 0.3629 0.5006 0.090 Uiso 1 1 d GR . . . .
H11B H 0.2382 0.3897 0.5039 0.090 Uiso 1 1 d GR . . . .
N6 N 0.28926(18) 0.6209(4) 0.78095(19) 0.0365(9) Uani 1 1 d . . . . .
N11 N 0.35112(19) 0.2103(4) 0.83412(18) 0.0381(9) Uani 1 1 d . . . . .
O9 O 0.1159(2) 0.0959(4) 0.58211(19) 0.0579(11) Uani 1 1 d . . . . .
N13 N 0.20534(18) 0.5345(3) 0.84822(17) 0.0327(9) Uani 1 1 d . . . . .
N18 N 0.14337(18) 0.3702(4) 0.79411(18) 0.0344(9) Uani 1 1 d . . . . .
N8 N 0.2271(2) 0.2473(4) 0.89882(19) 0.0450(11) Uani 1 1 d . . . . .
H8 H 0.1926 0.2758 0.9035 0.054 Uiso 1 1 calc R . . . .
N5 N 0.3320(2) 0.6594(4) 0.8210(2) 0.0454(11) Uani 1 1 d . . . . .
N10 N 0.3081(2) 0.1444(5) 0.9121(2) 0.0525(12) Uani 1 1 d . . . . .
N1 N 0.33901(18) 0.4733(4) 0.85747(19) 0.0379(10) Uani 1 1 d . . . . .
N17 N 0.11948(18) 0.4108(4) 0.83400(18) 0.0348(9) Uani 1 1 d . . . . .
N19 N 0.2968(2) 0.1208(4) 0.5416(2) 0.0418(10) Uani 1 1 d . . . . .
N15 N 0.1789(2) 0.6378(4) 0.9134(2) 0.0462(11) Uani 1 1 d . . . . .
N14 N 0.2209(2) 0.6232(4) 0.88278(19) 0.0385(10) Uani 1 1 d . . . . .
N16 N 0.1358(2) 0.5600(4) 0.9005(2) 0.0422(10) Uani 1 1 d . . . . .
H16 H 0.1035 0.5513 0.9156 0.051 Uiso 1 1 calc R . . . .
N4 N 0.4003(2) 0.5967(5) 0.9071(2) 0.0604(15) Uani 1 1 d . . . . .
O3 O 0.0948(2) 0.6867(5) 0.5726(2) 0.0755(15) Uani 1 1 d . . . . .
N2 N 0.3735(2) 0.4249(4) 0.9045(2) 0.0507(12) Uani 1 1 d . . . . .
N3 N 0.4098(2) 0.4987(6) 0.9340(2) 0.0620(15) Uani 1 1 d . . . . .
N9 N 0.2580(2) 0.1715(5) 0.9318(2) 0.0511(12) Uani 1 1 d . . . . .
C14 C 0.3778(2) 0.2919(4) 0.7545(2) 0.0322(10) Uani 1 1 d . . . . .
C1 C 0.3562(2) 0.5776(5) 0.8606(3) 0.0440(13) Uani 1 1 d . . . . .
C13 C 0.3059(2) 0.2105(4) 0.8664(2) 0.0373(11) Uani 1 1 d . . . . .
C3 C 0.2154(2) 0.6338(4) 0.6970(2) 0.0355(11) Uani 1 1 d . . . . .
C27 C 0.1399(2) 0.2640(4) 0.7118(2) 0.0348(10) Uani 1 1 d . . . . .
C28 C 0.1083(2) 0.1904(5) 0.6677(2) 0.0425(12) Uani 1 1 d . . . . .
C46 C 0.3600(2) 0.4563(4) 0.6123(2) 0.0349(11) Uani 1 1 d . . . . .
C2 C 0.2593(3) 0.6896(5) 0.7383(3) 0.0434(12) Uani 1 1 d . . . . .
C4 C 0.1813(3) 0.6940(5) 0.6478(3) 0.0482(14) Uani 1 1 d . . . . .
C16 C 0.3860(2) 0.3856(4) 0.6634(2) 0.0317(10) Uani 1 1 d . . . . .
C12 C 0.1380(2) 0.6338(5) 0.6006(3) 0.0464(13) Uani 1 1 d . . . . .
C26 C 0.1145(2) 0.2831(4) 0.7610(2) 0.0362(11) Uani 1 1 d . . . . .
C25 C 0.1531(2) 0.4995(4) 0.8603(2) 0.0332(10) Uani 1 1 d . . . . .
C15 C 0.3528(2) 0.3613(4) 0.7077(2) 0.0289(9) Uani 1 1 d . . . . .
C37 C 0.2594(3) 0.1698(5) 0.5694(2) 0.0433(12) Uani 1 1 d . . . . .
C18 C 0.4704(2) 0.2749(5) 0.7161(2) 0.0420(12) Uani 1 1 d . . . . .
C23 C 0.4381(2) 0.2465(4) 0.7607(2) 0.0374(11) Uani 1 1 d . . . . .
C6 C 0.2304(4) 0.8638(5) 0.6871(4) 0.0655(19) Uani 1 1 d . . . . .
C35 C 0.0637(2) 0.2210(5) 0.7713(3) 0.0457(13) Uani 1 1 d . . . . .
C0AA C 0.4682(3) 0.1809(5) 0.8071(3) 0.0474(13) Uani 1 1 d . . . . .
H0AA H 0.4478 0.1601 0.8369 0.057 Uiso 1 1 calc R . . . .
C11 C 0.2677(3) 0.8075(5) 0.7347(3) 0.0550(15) Uani 1 1 d . . . . .
C36 C 0.1243(3) 0.1838(5) 0.6094(3) 0.0489(14) Uani 1 1 d . . . . .
C17 C 0.4430(2) 0.3431(5) 0.6696(2) 0.0393(12) Uani 1 1 d . . . . .
H17 H 0.4655 0.3605 0.6409 0.047 Uiso 1 1 calc R . . . .
C29 C 0.0612(3) 0.1308(6) 0.6788(3) 0.0543(16) Uani 1 1 d . . . . .
H29 H 0.0423 0.0797 0.6501 0.065 Uiso 1 1 calc R . . . .
C30 C 0.0386(3) 0.1396(6) 0.7299(3) 0.0534(15) Uani 1 1 d . . . . .
C5 C 0.1887(3) 0.8029(5) 0.6457(3) 0.0555(15) Uani 1 1 d . . . . .
H5 H 0.1644 0.8420 0.6144 0.067 Uiso 1 1 calc R . . . .
C5AA C 0.5305(3) 0.2366(6) 0.7206(3) 0.0576(16) Uani 1 1 d . . . . .
H5AA H 0.5519 0.2547 0.6911 0.069 Uiso 1 1 calc R . . . .
C39 C 0.2761(3) 0.0317(5) 0.5009(3) 0.0533(15) Uani 1 1 d . . . . .
H39A H 0.2324 0.0212 0.4974 0.080 Uiso 1 1 calc GR . . . .
H39B H 0.2974 -0.0364 0.5151 0.080 Uiso 1 1 calc GR . . . .
H39C H 0.2845 0.0504 0.4629 0.080 Uiso 1 1 calc GR . . . .
C21 C 0.5269(3) 0.1466(6) 0.8098(3) 0.0583(16) Uani 1 1 d . . . . .
H21 H 0.5465 0.1031 0.8417 0.070 Uiso 1 1 calc R . . . .
C34 C 0.0380(3) 0.2282(7) 0.8207(3) 0.0628(18) Uani 1 1 d . . . . .
H34 H 0.0537 0.2801 0.8502 0.075 Uiso 1 1 calc R . . . .
C38 C 0.3590(3) 0.1587(6) 0.5468(3) 0.0609(17) Uani 1 1 d . . . . .
H38A H 0.3624 0.1997 0.5118 0.091 Uiso 1 1 calc GR . . . .
H38B H 0.3863 0.0952 0.5513 0.091 Uiso 1 1 calc GR . . . .
H38C H 0.3699 0.2068 0.5807 0.091 Uiso 1 1 calc GR . . . .
C1AA C 0.5580(3) 0.1748(7) 0.7662(3) 0.068(2) Uani 1 1 d . . . . .
H1AA H 0.5984 0.1504 0.7686 0.081 Uiso 1 1 calc R . . . .
C31 C -0.0100(3) 0.0714(6) 0.7382(3) 0.0647(19) Uani 1 1 d . . . . .
H31 H -0.0260 0.0176 0.7099 0.078 Uiso 1 1 calc R . . . .
C7 C 0.2348(4) 0.9787(6) 0.6816(5) 0.090(3) Uani 1 1 d . . . . .
H7 H 0.2094 1.0156 0.6502 0.108 Uiso 1 1 calc R . . . .
C10 C 0.3100(4) 0.8718(5) 0.7735(4) 0.0660(19) Uani 1 1 d . . . . .
H10 H 0.3366 0.8364 0.8046 0.079 Uiso 1 1 calc R . . . .
C32 C -0.0339(4) 0.0828(7) 0.7865(4) 0.079(2) Uani 1 1 d . . . . .
H32 H -0.0666 0.0375 0.7920 0.095 Uiso 1 1 calc R . . . .
C33 C -0.0100(4) 0.1606(8) 0.8272(4) 0.082(3) Uani 1 1 d . . . . .
H33 H -0.0267 0.1685 0.8608 0.099 Uiso 1 1 calc R . . . .
C8 C 0.2766(6) 1.0390(7) 0.7224(5) 0.115(4) Uani 1 1 d . . . . .
H8A H 0.2792 1.1168 0.7190 0.138 Uiso 1 1 calc R . . . .
C9 C 0.3137(5) 0.9838(6) 0.7676(5) 0.099(3) Uani 1 1 d . . . . .
H9 H 0.3424 1.0243 0.7949 0.119 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy2 3.6391(4) . ?
Dy1 O4 2.304(3) . ?
Dy1 O7 2.385(3) . ?
Dy1 O1 2.339(3) . ?
Dy1 N7 2.487(4) . ?
Dy1 N12 2.611(4) . ?
Dy1 N6 2.585(4) . ?
Dy1 N13 2.463(4) . ?
Dy1 N18 2.567(4) . ?
Dy1 N1 2.476(4) . ?
Dy2 O4 2.352(3) . ?
Dy2 O7 2.416(3) . ?
Dy2 O1 2.469(3) . ?
Dy2 O5 2.349(4) . ?
Dy2 O2 2.291(4) . ?
Dy2 O10 2.350(4) . ?
Dy2 O8 2.306(4) . ?
Dy2 O11 2.431(4) . ?
O4 C15 1.307(6) . ?
O7 C27 1.316(6) . ?
O1 C3 1.317(6) . ?
O5 C46 1.269(6) . ?
O6 C46 1.250(6) . ?
O2 C12 1.258(7) . ?
O10 C37 1.250(6) . ?
O8 C36 1.275(7) . ?
N7 N8 1.345(6) . ?
N7 C13 1.341(7) . ?
N12 N11 1.273(6) . ?
N12 C14 1.389(6) . ?
N6 N5 1.290(6) . ?
N6 C2 1.372(8) . ?
N11 C13 1.392(6) . ?
O9 C36 1.240(7) . ?
N13 N14 1.351(6) . ?
N13 C25 1.338(6) . ?
N18 N17 1.275(6) . ?
N18 C26 1.393(6) . ?
N8 N9 1.309(7) . ?
N5 C1 1.394(8) . ?
N10 N9 1.348(7) . ?
N10 C13 1.336(7) . ?
N1 N2 1.350(7) . ?
N1 C1 1.322(7) . ?
N17 C25 1.388(7) . ?
N19 C37 1.313(7) . ?
N19 C39 1.457(7) . ?
N19 C38 1.457(8) . ?
N15 N14 1.314(6) . ?
N15 N16 1.346(7) . ?
N16 C25 1.319(6) . ?
N4 N3 1.344(9) . ?
N4 C1 1.340(8) . ?
O3 C12 1.238(7) . ?
N2 N3 1.312(7) . ?
C14 C15 1.409(7) . ?
C14 C23 1.446(7) . ?
C3 C2 1.410(8) . ?
C3 C4 1.450(8) . ?
C27 C28 1.442(7) . ?
C27 C26 1.412(7) . ?
C28 C36 1.491(8) . ?
C28 C29 1.355(8) . ?
C46 C16 1.496(7) . ?
C2 C11 1.448(8) . ?
C4 C12 1.510(9) . ?
C4 C5 1.334(9) . ?
C16 C15 1.436(6) . ?
C16 C17 1.364(7) . ?
C26 C35 1.435(7) . ?
C18 C23 1.438(7) . ?
C18 C17 1.408(8) . ?
C18 C5AA 1.419(8) . ?
C23 C0AA 1.409(8) . ?
C6 C11 1.428(11) . ?
C6 C5 1.418(10) . ?
C6 C7 1.406(10) . ?
C35 C30 1.420(8) . ?
C35 C34 1.406(8) . ?
C0AA C21 1.376(8) . ?
C11 C10 1.414(10) . ?
C29 C30 1.406(9) . ?
C30 C31 1.420(8) . ?
C5AA C1AA 1.351(10) . ?
C21 C1AA 1.401(9) . ?
C34 C33 1.392(9) . ?
C31 C32 1.361(11) . ?
C7 C8 1.405(14) . ?
C10 C9 1.372(10) . ?
C32 C33 1.375(11) . ?
C8 C9 1.385(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Dy1 Dy2 39.06(8) . . ?
O4 Dy1 O7 69.77(11) . . ?
O4 Dy1 O1 68.10(11) . . ?
O4 Dy1 N7 121.54(13) . . ?
O4 Dy1 N12 62.35(12) . . ?
O4 Dy1 N6 82.47(12) . . ?
O4 Dy1 N13 151.31(13) . . ?
O4 Dy1 N18 132.56(12) . . ?
O4 Dy1 N1 98.46(13) . . ?
O7 Dy1 Dy2 41.03(8) . . ?
O7 Dy1 N7 93.78(13) . . ?
O7 Dy1 N12 89.77(12) . . ?
O7 Dy1 N6 131.39(13) . . ?
O7 Dy1 N13 122.75(12) . . ?
O7 Dy1 N18 63.45(12) . . ?
O7 Dy1 N1 157.40(13) . . ?
O1 Dy1 Dy2 42.15(8) . . ?
O1 Dy1 O7 68.50(12) . . ?
O1 Dy1 N7 156.49(13) . . ?
O1 Dy1 N12 130.22(11) . . ?
O1 Dy1 N6 64.28(13) . . ?
O1 Dy1 N13 91.56(12) . . ?
O1 Dy1 N18 87.48(12) . . ?
O1 Dy1 N1 126.27(14) . . ?
N7 Dy1 Dy2 130.22(10) . . ?
N7 Dy1 N12 61.93(13) . . ?
N7 Dy1 N6 134.80(14) . . ?
N7 Dy1 N18 70.35(14) . . ?
N12 Dy1 Dy2 92.21(8) . . ?
N6 Dy1 Dy2 93.24(10) . . ?
N6 Dy1 N12 112.01(13) . . ?
N13 Dy1 Dy2 131.74(10) . . ?
N13 Dy1 N7 85.19(14) . . ?
N13 Dy1 N12 136.03(13) . . ?
N13 Dy1 N6 70.20(13) . . ?
N13 Dy1 N18 62.54(13) . . ?
N13 Dy1 N1 76.89(13) . . ?
N18 Dy1 Dy2 95.98(9) . . ?
N18 Dy1 N12 123.00(13) . . ?
N18 Dy1 N6 123.62(13) . . ?
N1 Dy1 Dy2 135.80(10) . . ?
N1 Dy1 N7 75.65(15) . . ?
N1 Dy1 N12 67.64(13) . . ?
N1 Dy1 N6 62.42(15) . . ?
N1 Dy1 N18 128.15(13) . . ?
O4 Dy2 Dy1 38.13(7) . . ?
O4 Dy2 O7 68.47(11) . . ?
O4 Dy2 O1 65.24(11) . . ?
O4 Dy2 O11 137.56(12) . . ?
O7 Dy2 Dy1 40.39(7) . . ?
O7 Dy2 O1 65.95(11) . . ?
O7 Dy2 O11 147.82(14) . . ?
O1 Dy2 Dy1 39.50(8) . . ?
O5 Dy2 Dy1 101.26(9) . . ?
O5 Dy2 O4 68.43(12) . . ?
O5 Dy2 O7 136.85(12) . . ?
O5 Dy2 O1 97.42(12) . . ?
O5 Dy2 O10 77.60(13) . . ?
O5 Dy2 O11 71.77(14) . . ?
O2 Dy2 Dy1 107.23(10) . . ?
O2 Dy2 O4 129.28(13) . . ?
O2 Dy2 O7 110.66(13) . . ?
O2 Dy2 O1 68.86(12) . . ?
O2 Dy2 O5 97.96(14) . . ?
O2 Dy2 O10 148.16(14) . . ?
O2 Dy2 O8 88.56(15) . . ?
O2 Dy2 O11 70.03(14) . . ?
O10 Dy2 Dy1 104.54(10) . . ?
O10 Dy2 O4 78.93(12) . . ?
O10 Dy2 O7 92.33(13) . . ?
O10 Dy2 O1 142.74(12) . . ?
O10 Dy2 O11 78.77(15) . . ?
O8 Dy2 Dy1 112.33(10) . . ?
O8 Dy2 O4 132.70(13) . . ?
O8 Dy2 O7 72.15(12) . . ?
O8 Dy2 O1 119.48(12) . . ?
O8 Dy2 O5 142.16(13) . . ?
O8 Dy2 O10 77.54(14) . . ?
O8 Dy2 O11 75.73(15) . . ?
O11 Dy2 Dy1 171.67(12) . . ?
O11 Dy2 O1 135.34(14) . . ?
Dy1 O4 Dy2 102.80(12) . . ?
C15 O4 Dy1 125.8(3) . . ?
C15 O4 Dy2 126.5(3) . . ?
Dy1 O7 Dy2 98.58(12) . . ?
C27 O7 Dy1 123.2(3) . . ?
C27 O7 Dy2 129.5(3) . . ?
Dy1 O1 Dy2 98.35(12) . . ?
C3 O1 Dy1 123.8(3) . . ?
C3 O1 Dy2 119.7(3) . . ?
C46 O5 Dy2 133.0(3) . . ?
C12 O2 Dy2 139.3(4) . . ?
C37 O10 Dy2 129.7(4) . . ?
C36 O8 Dy2 136.0(4) . . ?
N8 N7 Dy1 137.6(3) . . ?
C13 N7 Dy1 117.3(3) . . ?
C13 N7 N8 104.4(4) . . ?
N11 N12 Dy1 123.1(3) . . ?
N11 N12 C14 120.3(4) . . ?
C14 N12 Dy1 115.6(3) . . ?
N5 N6 Dy1 122.7(4) . . ?
N5 N6 C2 119.8(5) . . ?
C2 N6 Dy1 117.3(3) . . ?
N12 N11 C13 110.5(4) . . ?
N14 N13 Dy1 137.8(3) . . ?
C25 N13 Dy1 117.1(3) . . ?
C25 N13 N14 104.8(4) . . ?
N17 N18 Dy1 122.9(3) . . ?
N17 N18 C26 119.1(4) . . ?
C26 N18 Dy1 117.3(3) . . ?
N9 N8 N7 109.2(4) . . ?
N6 N5 C1 111.2(4) . . ?
C13 N10 N9 103.6(5) . . ?
N2 N1 Dy1 136.3(4) . . ?
C1 N1 Dy1 118.1(4) . . ?
C1 N1 N2 105.0(4) . . ?
N18 N17 C25 110.7(4) . . ?
C37 N19 C39 120.8(5) . . ?
C37 N19 C38 121.5(5) . . ?
C39 N19 C38 117.6(5) . . ?
N14 N15 N16 110.6(4) . . ?
N15 N14 N13 108.1(4) . . ?
C25 N16 N15 104.1(4) . . ?
C1 N4 N3 104.6(5) . . ?
N3 N2 N1 109.2(5) . . ?
N2 N3 N4 109.5(5) . . ?
N8 N9 N10 110.5(4) . . ?
N12 C14 C15 111.4(4) . . ?
N12 C14 C23 127.0(5) . . ?
C15 C14 C23 121.6(4) . . ?
N1 C1 N5 125.1(5) . . ?
N1 C1 N4 111.8(6) . . ?
N4 C1 N5 123.1(5) . . ?
N7 C13 N11 125.8(5) . . ?
N10 C13 N7 112.3(4) . . ?
N10 C13 N11 121.9(5) . . ?
O1 C3 C2 121.5(5) . . ?
O1 C3 C4 119.1(5) . . ?
C2 C3 C4 119.4(5) . . ?
O7 C27 C28 121.2(4) . . ?
O7 C27 C26 120.8(4) . . ?
C26 C27 C28 118.0(4) . . ?
C27 C28 C36 121.3(5) . . ?
C29 C28 C27 118.8(5) . . ?
C29 C28 C36 119.7(5) . . ?
O5 C46 C16 120.7(4) . . ?
O6 C46 O5 122.2(5) . . ?
O6 C46 C16 117.1(4) . . ?
N6 C2 C3 112.5(5) . . ?
N6 C2 C11 126.4(6) . . ?
C3 C2 C11 121.1(6) . . ?
C3 C4 C12 120.1(5) . . ?
C5 C4 C3 118.7(6) . . ?
C5 C4 C12 121.2(6) . . ?
C15 C16 C46 121.7(4) . . ?
C17 C16 C46 120.5(4) . . ?
C17 C16 C15 117.8(5) . . ?
O2 C12 C4 118.8(5) . . ?
O3 C12 O2 123.6(6) . . ?
O3 C12 C4 117.4(6) . . ?
N18 C26 C27 111.2(4) . . ?
N18 C26 C35 127.0(5) . . ?
C27 C26 C35 121.7(5) . . ?
N13 C25 N17 125.2(4) . . ?
N16 C25 N13 112.4(5) . . ?
N16 C25 N17 122.5(4) . . ?
O4 C15 C14 119.3(4) . . ?
O4 C15 C16 120.4(4) . . ?
C14 C15 C16 120.3(4) . . ?
O10 C37 N19 123.7(5) . . ?
C17 C18 C23 120.0(5) . . ?
C17 C18 C5AA 120.7(5) . . ?
C5AA C18 C23 119.2(5) . . ?
C18 C23 C14 116.2(5) . . ?
C0AA C23 C14 126.0(5) . . ?
C0AA C23 C18 117.8(5) . . ?
C5 C6 C11 119.3(6) . . ?
C7 C6 C11 120.5(7) . . ?
C7 C6 C5 120.2(8) . . ?
C30 C35 C26 118.0(5) . . ?
C34 C35 C26 125.9(5) . . ?
C34 C35 C30 115.9(5) . . ?
C21 C0AA C23 120.9(6) . . ?
C6 C11 C2 117.2(6) . . ?
C10 C11 C2 125.9(7) . . ?
C10 C11 C6 116.9(6) . . ?
O8 C36 C28 116.7(5) . . ?
O9 C36 O8 124.3(6) . . ?
O9 C36 C28 118.9(6) . . ?
C16 C17 C18 124.0(5) . . ?
C28 C29 C30 124.2(5) . . ?
C35 C30 C31 121.4(6) . . ?
C29 C30 C35 118.5(5) . . ?
C29 C30 C31 120.0(6) . . ?
C4 C5 C6 124.2(7) . . ?
C1AA C5AA C18 121.1(6) . . ?
C0AA C21 C1AA 121.0(6) . . ?
C33 C34 C35 121.1(7) . . ?
C5AA C1AA C21 120.1(6) . . ?
C32 C31 C30 120.3(7) . . ?
C8 C7 C6 120.3(9) . . ?
C9 C10 C11 122.0(8) . . ?
C31 C32 C33 119.1(6) . . ?
C32 C33 C34 122.1(7) . . ?
C9 C8 C7 119.2(8) . . ?
C10 C9 C8 121.2(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.054
_oxdiff_exptl_absorpt_empirical_full_min 0.673
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yunjin-sihe_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2207287'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Chen'
;Guangzhou University
China
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_audit_creation_date             2022-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H40 Dy4 N36 O20, C3 H7 N O, 7(H2 O), 6(C6 H16 N), 2(C2 H3 N), (H2 O)'
_chemical_formula_sum            'C115 H165 Dy4 N45 O29'
_chemical_formula_weight         3291.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Dy'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5277(2)
_cell_length_b                   19.5900(3)
_cell_length_c                   24.9631(4)
_cell_angle_alpha                85.4820(10)
_cell_angle_beta                 76.1500(10)
_cell_angle_gamma                75.6980(10)
_cell_volume                     6682.64(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    41899
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.6080
_cell_measurement_theta_min      2.9290
_shelx_estimated_absorpt_T_max   0.368
_shelx_estimated_absorpt_T_min   0.212
_exptl_absorpt_coefficient_mu    12.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3332
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            94700
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.965
_diffrn_reflns_theta_min         2.927
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -42.00   0.50    0.74    --  -46.92 -59.00  68.00  154
  2  ω    -54.00 -25.00   0.50    0.74    --  -46.92  59.00-151.00   58
  3  ω     34.00 117.00   0.50    0.74    --   46.92  59.00-151.00  166
  4  ω    -23.00  60.00   0.50    0.74    --   46.92 -59.00  68.00  166
  5  ω   -170.00 -84.00   0.50    2.14    --  -99.00 -59.00  68.00  172
  6  ω    -65.00 -35.00   0.50    2.14    --  -99.00  59.00-151.00   60
  7  ω     32.00  68.00   0.50    2.14    --   99.00 -59.00  68.00   72
  8  ω    130.00 171.00   0.50    2.14    --   99.00  59.00-151.00   82
  9  ω    -17.00  21.00   0.50    0.74    --  -46.92  59.00-151.00   76
 10  ω   -101.00 -74.00   0.50    0.74    --  -46.92-125.00-150.00   54
 11  ω     20.00  56.00   0.50    0.74    --   46.92-125.00-180.00   72
 12  ω     18.00  56.00   0.50    0.74    --   46.92-125.00 120.00   76
 13  ω     66.00  94.00   0.50    0.74    --   46.92-125.00 120.00   56
 14  ω    -25.00  28.00   0.50    0.74    --   46.92 -19.00 -90.00  106
 15  ω   -126.00 -92.00   0.50    2.14    --  -99.00 144.00-151.15   68
 16  ω    -81.00 -40.00   0.50    2.14    --  -99.00 144.00-151.15   82
 17  ω   -165.00 -87.00   0.50    2.14    --  -99.00 -94.00-180.00  156
 18  ω   -125.00 -99.00   0.50    2.14    --  -99.00 143.00  39.61   52
 19  ω   -156.00 -92.00   0.50    2.14    --  -99.00 -45.00  30.00  128
 20  ω   -114.00 -89.00   0.50    2.14    --  -99.00 130.00 114.65   50
 21  ω    -64.00 -27.00   0.50    2.14    --  -99.00  61.00  60.00   74
 22  ω   -108.00 -33.00   0.50    2.14    --  -99.00 110.00 168.83  150
 23  ω   -103.00 -28.00   0.50    2.14    --  -99.00  77.00 -30.00  150
 24  ω   -108.00 -82.00   0.50    2.14    --  -99.00 111.00 -31.44   52
 25  ω   -116.00 -79.00   0.50    2.14    --  -99.00 132.00  -5.22   74
 26  ω    -79.00 -53.00   0.50    2.14    --  -99.00 143.00  39.61   52
 27  ω    -75.00 -29.00   0.50    2.14    --  -99.00 111.00 -31.44   92
 28  ω    -84.00 -26.00   0.50    2.14    --  -99.00 130.00 114.65  116
 29  ω     86.00 151.00   0.50    2.14    --   99.00  45.00-120.00  130
 30  ω     83.00 109.00   0.50    2.14    --   99.00-125.00-180.00   52
 31  ω     67.00 107.00   0.50    2.14    --   99.00-125.00-120.00   80
 32  ω    102.00 169.00   0.50    2.14    --   99.00  61.00-120.00  134
 33  ω     79.00 170.00   0.50    2.14    --   99.00 125.00-120.00  182
 34  ω     30.00  74.00   0.50    2.14    --   99.00 -94.00 -60.00   88
 35  ω     75.00 107.00   0.50    2.14    --   99.00 -77.00  30.00   64
 36  ω     99.00 170.00   0.50    2.14    --   99.00  15.00 -30.00  142
 37  ω     27.00  53.00   0.50    2.14    --   99.00 -77.00  30.00   52
 38  ω     54.00 101.00   0.50    2.14    --   99.00-125.00  90.00   94
 39  ω     35.00  60.00   0.50    2.14    --   99.00 -94.00-180.00   50
 40  ω     39.00  91.00   0.50    2.14    --   99.00-125.00 -90.00  104
 41  ω     88.00 147.00   0.50    2.14    --   99.00  45.00-180.00  118
 42  ω     64.00 103.00   0.50    2.14    --   99.00-125.00   0.00   78
 43  ω     31.00  56.00   0.50    2.14    --   99.00-125.00   0.00   50
 44  ω     48.00 113.00   0.50    2.14    --   99.00-133.00  48.18  130
 45  ω     42.00  69.00   0.50    2.14    --   99.00 -61.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0907912000
_diffrn_orient_matrix_UB_12      -0.0241020000
_diffrn_orient_matrix_UB_13      0.0332465000
_diffrn_orient_matrix_UB_21      0.0370118000
_diffrn_orient_matrix_UB_22      -0.0709701000
_diffrn_orient_matrix_UB_23      -0.0296833000
_diffrn_orient_matrix_UB_31      0.0549331000
_diffrn_orient_matrix_UB_32      -0.0311678000
_diffrn_orient_matrix_UB_33      0.0453366000
_diffrn_oxdiff_digest_frames     
;
01efbdf37748321eec5f5e722b38a1fba600033fdac
;
_diffrn_oxdiff_digest_hkl        
;
013554f631b8313cff5c9dce7cd8d972435c88
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21556
_reflns_number_total             26062
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.011
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1805
_refine_ls_number_reflns         26062
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+78.3397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H25A,H25B} of O25A, {H25C,H25D} of O25B, All C(H,H)
  groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H19A,H19B} of O19, {H20A,H20B} of O20, {H22A,H22B} of
  O22, {H23A,H23B} of O23, {H24A,H24B} of O24, {H26A,H26B} of O26, {H27A,H27B}
  of O27, {H29A,H29B} of O29, All C(H,H,H,H,H,H) groups
2. Restrained distances
 N45-C118
 2.6 with sigma of 0.02
 N45-C119
 1.15 with sigma of 0.02
 C119-C118
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N45 \\sim C119 \\sim C118: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C108) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O25B) \\sim Ueq, Uanis(O25A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N18) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O27) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(N44) \\sim Ueq, Uanis(C103) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C119) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(N45) \\sim Ueq: with sigma
of 0.00001 and sigma for terminal atoms of 0.00002
4. Others
 Fixed Sof: O25A(0.5) H25A(0.5) H25B(0.5) O25B(0.5) H25C(0.5) H25D(0.5)
 H39(0.5) H39A(0.5) H10A(0.5) H10B(0.5) H10C(0.5) H10D(0.5) H10E(0.5) H10F(0.5)
 H10G(0.5) H10H(0.5) H10I(0.5) H10J(0.5) H10K(0.5) H10L(0.5) C112(0.5)
 H11A(0.5) H11B(0.5) H11C(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C105(0.5)
 H10M(0.5) H10N(0.5) C107(0.5) H10O(0.5) H10P(0.5) C110(0.5) H11D(0.5)
 H11E(0.5) C104(0.5) H10Q(0.5) H10R(0.5) C108(0.5) H10S(0.5) H10T(0.5)
 C111(0.5) H11F(0.5) H11G(0.5)
5.a Riding coordinates:
 O19(H19A,H19B), O25A(H25A,H25B), O25B(H25C,H25D), O26(H26A,H26B), O27(H27A,
 H27B), O29(H29A,H29B), C80(H80A,H80B,H80C), C83(H83A,H83B), C118(H11Q,H11R,
 H11S)
5.b Free rotating group:
 O22(H22A,H22B), O23(H23A,H23B), O24(H24A,H24B)
5.c Rotating group:
 O20(H20A,H20B)
5.d Ternary CH refined with riding coordinates:
 N37(H37), N38(H38), N39(H39), N39(H39A), N40(H40), N41(H41A), N42(H42)
5.e Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C75(H75A,H75B), C77(H77A,H77B), C79(H79A,H79B), C81(H81A,
 H81B), C105(H10M,H10N), C107(H10O,H10P), C110(H11D,H11E), C104(H10Q,H10R),
 C108(H10S,H10T), C111(H11F,H11G), C98(H98A,H98B), C100(H10U,H10V), C102(H10Z,
 H), C92(H92A,H92B), C94(H94A,H94B), C96(H96A,H96B), C86(H86A,H86B), C88(H88A,
 H88B), C90(H90A,H90B)
5.f Aromatic/amide H refined with riding coordinates:
 N2(H2), N8(H8), N14(H14), N20(H20), N26(H26), N32(H32), C5(H5), C7(H7),
 C8(H8A), C9(H9), C10(H10), C17(H17), C19(H19), C20(H20C), C21(H21), C22(H22),
 C29(H29), C31(H31), C32(H32A), C33(H33), C34(H34), C41(H41), C43(H43),
 C44(H44), C45(H45), C46(H46), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58),
  C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C113(H113)
5.g Idealised Me refined as rotating group:
 C114(H11H,H11I,H11J), C115(H11K,H11L,H11M), C74(H74A,H74B,H74C), C76(H76A,
 H76B,H76C), C78(H78A,H78B,H78C), C82(H82A,H82B,H82C), C85(H85A,H85B,H85C),
 C106(H10A,H10B,H10C), C106(H10D,H10E,H10F), C109(H10G,H10H,H10I), C109(H10J,
 H10K,H10L), C112(H11A,H11B,H11C), C1A(H1AA,H1AB,H1AC), C99(H99A,H99B,H99C),
 C101(H10W,H10X,H10Y), C103(H0AA,HA,HB), C93(H93A,H93B,H93C), C95(H95A,H95B,
 H95C), C97(H97A,H97B,H97C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C91(H91A,
 H91B,H91C), C117(H11N,H11O,H11P)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.62751(3) 0.33481(2) 0.66745(2) 0.01836(10) Uani 1 1 d . . . . .
Dy2 Dy 0.71702(3) 0.48247(2) 0.69362(2) 0.01880(10) Uani 1 1 d . . . . .
Dy3 Dy 0.48963(3) 0.72586(2) 0.78634(2) 0.01919(10) Uani 1 1 d . . . . .
Dy4 Dy 0.23546(3) 0.74648(2) 0.85546(2) 0.02057(10) Uani 1 1 d . . . . .
O1 O 0.7000(3) 0.3701(2) 0.72889(19) 0.0189(10) Uani 1 1 d . . . . .
O2 O 0.8385(4) 0.4298(3) 0.7390(2) 0.0248(11) Uani 1 1 d . . . . .
O3 O 0.8988(4) 0.4017(3) 0.8130(2) 0.0318(12) Uani 1 1 d . U . . .
O4 O 0.7420(3) 0.3994(2) 0.62294(19) 0.0193(10) Uani 1 1 d . . . . .
O5 O 0.8193(4) 0.5155(3) 0.6189(2) 0.0291(12) Uani 1 1 d . . . . .
O6 O 0.8601(4) 0.5377(3) 0.5284(2) 0.0302(12) Uani 1 1 d . . . . .
O7 O 0.5685(3) 0.4596(2) 0.67632(19) 0.0192(10) Uani 1 1 d . . . . .
O8 O 0.6169(3) 0.5900(2) 0.6824(2) 0.0205(10) Uani 1 1 d . . . . .
O9 O 0.4725(3) 0.6636(2) 0.71388(19) 0.0199(10) Uani 1 1 d . . . . .
O10 O 0.3316(3) 0.7732(2) 0.77492(19) 0.0194(10) Uani 1 1 d . . . . .
O11 O 0.4808(3) 0.8273(2) 0.7314(2) 0.0233(11) Uani 1 1 d . . . . .
O12 O 0.4734(4) 0.8923(3) 0.6549(2) 0.0364(13) Uani 1 1 d . . . . .
O13 O 0.3774(3) 0.7778(2) 0.8689(2) 0.0206(10) Uani 1 1 d . . . . .
O14 O 0.5771(4) 0.7639(3) 0.8373(2) 0.0250(11) Uani 1 1 d . . . . .
O15 O 0.6271(4) 0.7943(3) 0.9076(2) 0.0307(12) Uani 1 1 d . . . . .
O16 O 0.3807(3) 0.6543(3) 0.83802(19) 0.0202(10) Uani 1 1 d . . . . .
O17 O 0.5865(3) 0.6165(2) 0.8015(2) 0.0211(10) Uani 1 1 d . . . . .
O18 O 0.6157(4) 0.5022(2) 0.78391(19) 0.0214(10) Uani 1 1 d . . . . .
O19 O 0.7771(4) 0.5729(3) 0.7293(2) 0.0276(11) Uani 1 1 d . . . . .
H19A H 0.7371 0.5948 0.7572 0.041 Uiso 1 1 d R . . . .
H19B H 0.8333 0.5582 0.7393 0.041 Uiso 1 1 d R . . . .
O20 O 0.6469(4) 0.7170(3) 0.7213(2) 0.0257(11) Uani 1 1 d . . . . .
H20A H 0.6409 0.7493 0.6965 0.039 Uiso 1 1 d GR . . . .
H20B H 0.6626 0.6788 0.7037 0.039 Uiso 1 1 d GR . . . .
N1 N 0.4616(4) 0.3102(3) 0.6950(2) 0.0203(12) Uani 1 1 d . . . . .
N2 N 0.3929(5) 0.3030(3) 0.6699(3) 0.0266(14) Uani 1 1 d . . . . .
H2 H 0.3977 0.3062 0.6340 0.032 Uiso 1 1 calc R . . . .
N3 N 0.3176(5) 0.2904(4) 0.7064(3) 0.0315(15) Uani 1 1 d . . . . .
N4 N 0.3345(5) 0.2895(4) 0.7575(3) 0.0270(14) Uani 1 1 d . . . . .
N5 N 0.4695(4) 0.3032(3) 0.7917(2) 0.0229(13) Uani 1 1 d . . . . .
N6 N 0.5515(4) 0.3205(3) 0.7724(3) 0.0228(13) Uani 1 1 d . . . . .
N7 N 0.6788(5) 0.2127(3) 0.7002(3) 0.0265(14) Uani 1 1 d . . . . .
N8 N 0.6390(5) 0.1671(3) 0.7358(3) 0.0353(16) Uani 1 1 d . . . . .
H8 H 0.5812 0.1774 0.7585 0.042 Uiso 1 1 calc R . . . .
N9 N 0.6994(6) 0.1051(3) 0.7314(3) 0.0379(17) Uani 1 1 d . . . . .
N10 N 0.7822(5) 0.1063(4) 0.6931(3) 0.0349(16) Uani 1 1 d . . . . .
N11 N 0.8360(4) 0.1979(3) 0.6346(3) 0.0254(13) Uani 1 1 d . . . . .
N12 N 0.8057(4) 0.2640(3) 0.6260(2) 0.0213(12) Uani 1 1 d . . . . .
N13 N 0.6279(5) 0.2666(3) 0.5898(2) 0.0237(13) Uani 1 1 d . . . . .
N14 N 0.6583(5) 0.1976(3) 0.5763(3) 0.0268(14) Uani 1 1 d . . . . .
H14 H 0.7015 0.1659 0.5900 0.032 Uiso 1 1 calc R . . . .
N15 N 0.6134(5) 0.1854(3) 0.5397(3) 0.0290(14) Uani 1 1 d . . . . .
N16 N 0.5524(5) 0.2462(3) 0.5281(3) 0.0288(14) Uani 1 1 d . . . . .
N17 N 0.5098(4) 0.3643(3) 0.5605(2) 0.0226(13) Uani 1 1 d . . . . .
N18 N 0.5283(4) 0.3972(3) 0.5980(2) 0.0183(12) Uani 1 1 d . U . . .
N19 N 0.1297(4) 0.6634(3) 0.8596(2) 0.0255(13) Uani 1 1 d . . . . .
N20 N 0.0826(5) 0.6257(4) 0.8994(3) 0.0281(14) Uani 1 1 d . . . . .
H20 H 0.0820 0.6259 0.9347 0.034 Uiso 1 1 calc R . . . .
N21 N 0.0374(5) 0.5885(4) 0.8777(3) 0.0312(15) Uani 1 1 d . . . . .
N22 N 0.0531(5) 0.6005(3) 0.8224(3) 0.0274(14) Uani 1 1 d . . . . .
N23 N 0.1403(4) 0.6766(3) 0.7608(3) 0.0242(13) Uani 1 1 d . . . . .
N24 N 0.1977(4) 0.7154(3) 0.7639(2) 0.0201(12) Uani 1 1 d . . . . .
N25 N 0.1036(4) 0.8394(3) 0.8292(3) 0.0252(13) Uani 1 1 d . . . . .
N26 N 0.0331(5) 0.8440(4) 0.8019(3) 0.0363(17) Uani 1 1 d . . . . .
H26 H 0.0282 0.8103 0.7823 0.044 Uiso 1 1 calc R . . . .
N27 N -0.0267(6) 0.9054(4) 0.8088(4) 0.047(2) Uani 1 1 d . . . . .
N28 N 0.0037(6) 0.9445(4) 0.8404(4) 0.047(2) Uani 1 1 d . . . . .
N29 N 0.1420(5) 0.9249(4) 0.8800(3) 0.0313(15) Uani 1 1 d . . . . .
N31 N 0.1185(4) 0.7734(3) 0.9443(3) 0.0257(14) Uani 1 1 d . . . . .
N32 N 0.0382(5) 0.8235(3) 0.9650(3) 0.0303(15) Uani 1 1 d . . . . .
H32 H 0.0151 0.8619 0.9472 0.036 Uiso 1 1 calc R . . . .
N33 N 0.0000(5) 0.8064(4) 1.0157(3) 0.0314(15) Uani 1 1 d . . . . .
N34 N 0.0537(5) 0.7438(4) 1.0300(3) 0.0326(15) Uani 1 1 d . . . . .
N35 N 0.1978(4) 0.6640(3) 0.9830(3) 0.0268(14) Uani 1 1 d . . . . .
N36 N 0.2601(4) 0.6590(3) 0.9352(2) 0.0222(13) Uani 1 1 d . . . . .
N30 N 0.2181(5) 0.8759(4) 0.8812(3) 0.0294(14) Uani 1 1 d . . . . .
C1 C 0.4238(5) 0.3021(4) 0.7493(3) 0.0220(15) Uani 1 1 d . . . . .
C2 C 0.6118(5) 0.3204(4) 0.8080(3) 0.0227(15) Uani 1 1 d . U . . .
C3 C 0.6903(5) 0.3517(3) 0.7814(3) 0.0197(14) Uani 1 1 d . . . . .
C4 C 0.7567(5) 0.3623(4) 0.8114(3) 0.0239(15) Uani 1 1 d . . . . .
C5 C 0.7479(5) 0.3388(4) 0.8643(3) 0.0243(15) Uani 1 1 d . . . . .
H5 H 0.7919 0.3468 0.8845 0.029 Uiso 1 1 calc R . . . .
C6 C 0.6742(5) 0.3019(4) 0.8913(3) 0.0246(15) Uani 1 1 d . . . . .
C7 C 0.6736(6) 0.2742(4) 0.9455(3) 0.0315(18) Uani 1 1 d . . . . .
H7 H 0.7215 0.2798 0.9638 0.038 Uiso 1 1 calc R . . . .
C8 C 0.6038(7) 0.2391(5) 0.9718(4) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.6025 0.2211 1.0083 0.046 Uiso 1 1 calc R . . . .
C9 C 0.5353(6) 0.2303(4) 0.9445(3) 0.0337(18) Uani 1 1 d . . . . .
H9 H 0.4878 0.2054 0.9628 0.040 Uiso 1 1 calc R . . . .
C10 C 0.5337(6) 0.2563(4) 0.8919(3) 0.0276(16) Uani 1 1 d . . . . .
H10 H 0.4857 0.2491 0.8744 0.033 Uiso 1 1 calc R . . . .
C11 C 0.6036(5) 0.2940(4) 0.8636(3) 0.0237(15) Uani 1 1 d . . . . .
C12 C 0.8380(5) 0.4004(4) 0.7860(3) 0.0192(14) Uani 1 1 d . U . . .
C13 C 0.7664(6) 0.1726(4) 0.6745(3) 0.0271(16) Uani 1 1 d . . . . .
C14 C 0.8649(5) 0.2997(4) 0.5886(3) 0.0239(15) Uani 1 1 d . . . . .
C15 C 0.8282(5) 0.3718(4) 0.5918(3) 0.0197(14) Uani 1 1 d . . . . .
C16 C 0.8839(5) 0.4186(4) 0.5592(3) 0.0233(15) Uani 1 1 d . . . . .
C17 C 0.9666(5) 0.3913(4) 0.5210(3) 0.0276(17) Uani 1 1 d . . . . .
H17 H 1.0012 0.4222 0.4983 0.033 Uiso 1 1 calc R . . . .
C18 C 1.0025(5) 0.3168(4) 0.5144(3) 0.0283(17) Uani 1 1 d . . . . .
C19 C 1.0865(6) 0.2915(5) 0.4721(3) 0.0346(19) Uani 1 1 d . . . . .
H19 H 1.1185 0.3239 0.4494 0.042 Uiso 1 1 calc R . . . .
C20 C 1.1216(6) 0.2210(5) 0.4637(4) 0.038(2) Uani 1 1 d . . . . .
H20C H 1.1766 0.2043 0.4346 0.045 Uiso 1 1 calc R . . . .
C21 C 1.0761(6) 0.1732(5) 0.4983(4) 0.037(2) Uani 1 1 d . . . . .
H21 H 1.1013 0.1241 0.4926 0.044 Uiso 1 1 calc R . . . .
C22 C 0.9951(5) 0.1964(4) 0.5405(3) 0.0298(17) Uani 1 1 d . . . . .
H22 H 0.9668 0.1630 0.5641 0.036 Uiso 1 1 calc R . . . .
C23 C 0.9543(5) 0.2691(4) 0.5488(3) 0.0255(16) Uani 1 1 d . . . . .
C24 C 0.8512(5) 0.4972(4) 0.5686(3) 0.0229(15) Uani 1 1 d . . . . .
C25 C 0.5627(5) 0.2940(4) 0.5594(3) 0.0210(15) Uani 1 1 d . . . . .
C26 C 0.4825(5) 0.4687(4) 0.6050(3) 0.0188(14) Uani 1 1 d . . . . .
C27 C 0.5130(5) 0.4982(4) 0.6460(3) 0.0167(13) Uani 1 1 d . . . . .
C29 C 0.4133(5) 0.6122(4) 0.6276(3) 0.0219(15) Uani 1 1 d . . . . .
H29 H 0.3885 0.6606 0.6361 0.026 Uiso 1 1 calc R . . . .
C30 C 0.3786(5) 0.5842(4) 0.5879(3) 0.0206(14) Uani 1 1 d . . . . .
C31 C 0.3114(5) 0.6287(4) 0.5604(3) 0.0246(15) Uani 1 1 d . . . . .
H31 H 0.2877 0.6769 0.5700 0.030 Uiso 1 1 calc R . . . .
C32 C 0.2799(6) 0.6033(4) 0.5201(3) 0.0275(16) Uani 1 1 d . . . . .
H32A H 0.2344 0.6336 0.5019 0.033 Uiso 1 1 calc R . . . .
C33 C 0.3156(6) 0.5321(4) 0.5061(3) 0.0288(17) Uani 1 1 d . . . . .
H33 H 0.2942 0.5146 0.4780 0.035 Uiso 1 1 calc R . . . .
C34 C 0.3806(6) 0.4874(4) 0.5319(3) 0.0255(16) Uani 1 1 d . . . . .
H34 H 0.4037 0.4395 0.5214 0.031 Uiso 1 1 calc R . . . .
C35 C 0.4141(5) 0.5116(4) 0.5744(3) 0.0223(15) Uani 1 1 d . . . . .
C36 C 0.5258(5) 0.6106(4) 0.6870(3) 0.0202(14) Uani 1 1 d . . . . .
C37 C 0.1099(5) 0.6466(4) 0.8131(3) 0.0224(15) Uani 1 1 d . . . . .
C38 C 0.2318(5) 0.7542(4) 0.7173(3) 0.0232(15) Uani 1 1 d . . . . .
C39 C 0.3079(5) 0.7825(4) 0.7269(3) 0.0240(16) Uani 1 1 d . . . . .
C40 C 0.3590(5) 0.8210(4) 0.6836(3) 0.0252(16) Uani 1 1 d . . . . .
C41 C 0.3280(6) 0.8337(4) 0.6348(3) 0.0285(17) Uani 1 1 d . . . . .
H41 H 0.3619 0.8590 0.6059 0.034 Uiso 1 1 calc R . . . .
C42 C 0.2475(6) 0.8104(4) 0.6259(3) 0.0267(16) Uani 1 1 d . . . . .
C43 C 0.2171(6) 0.8282(4) 0.5764(4) 0.0342(19) Uani 1 1 d . . . . .
H43 H 0.2513 0.8548 0.5488 0.041 Uiso 1 1 calc R . . . .
C44 C 0.1392(6) 0.8077(5) 0.5674(4) 0.0357(19) Uani 1 1 d . . . . .
H44 H 0.1195 0.8195 0.5336 0.043 Uiso 1 1 calc R . . . .
C45 C 0.0883(6) 0.7691(5) 0.6082(3) 0.0349(19) Uani 1 1 d . . . . .
H45 H 0.0321 0.7568 0.6025 0.042 Uiso 1 1 calc R . . . .
C46 C 0.1183(6) 0.7487(4) 0.6565(4) 0.0324(18) Uani 1 1 d . . . . .
H46 H 0.0840 0.7208 0.6829 0.039 Uiso 1 1 calc R . . . .
C47 C 0.1992(5) 0.7683(4) 0.6676(3) 0.0255(16) Uani 1 1 d . . . . .
C48 C 0.4444(5) 0.8490(4) 0.6906(3) 0.0245(16) Uani 1 1 d . . . . .
C49 C 0.0842(6) 0.9028(4) 0.8513(4) 0.0319(18) Uani 1 1 d . . . . .
C50 C 0.2907(6) 0.8906(4) 0.9030(3) 0.0273(17) Uani 1 1 d . . . . .
C51 C 0.3782(5) 0.8369(4) 0.8901(3) 0.0204(14) Uani 1 1 d . . . . .
C52 C 0.4654(5) 0.8488(4) 0.9002(3) 0.0216(15) Uani 1 1 d . . . . .
C53 C 0.4630(6) 0.9079(4) 0.9257(3) 0.0270(16) Uani 1 1 d . . . . .
H53 H 0.5220 0.9145 0.9323 0.032 Uiso 1 1 calc R . . . .
C54 C 0.3755(6) 0.9605(4) 0.9431(4) 0.0349(19) Uani 1 1 d . . . . .
C55 C 0.3768(8) 1.0199(5) 0.9707(4) 0.044(2) Uani 1 1 d . . . . .
H55 H 0.4367 1.0259 0.9763 0.053 Uiso 1 1 calc R . . . .
C56 C 0.2920(9) 1.0695(6) 0.9897(6) 0.073(4) Uani 1 1 d . . . . .
H56 H 0.2928 1.1090 1.0093 0.087 Uiso 1 1 calc R . . . .
C57 C 0.2048(9) 1.0613(6) 0.9801(6) 0.083(5) Uani 1 1 d . . . . .
H57 H 0.1464 1.0958 0.9933 0.100 Uiso 1 1 calc R . . . .
C58 C 0.2007(8) 1.0046(6) 0.9520(5) 0.066(4) Uani 1 1 d . . . . .
H58 H 0.1400 1.0004 0.9462 0.079 Uiso 1 1 calc R . . . .
C59 C 0.2871(6) 0.9525(5) 0.9318(4) 0.037(2) Uani 1 1 d . . . . .
C60 C 0.5630(5) 0.7983(4) 0.8810(3) 0.0227(15) Uani 1 1 d . . . . .
C61 C 0.1260(5) 0.7262(4) 0.9849(3) 0.0224(15) Uani 1 1 d . . . . .
C62 C 0.3375(5) 0.6004(4) 0.9262(3) 0.0256(16) Uani 1 1 d . . . . .
C63 C 0.3994(5) 0.6040(3) 0.8732(3) 0.0189(14) Uani 1 1 d . . . . .
C64 C 0.4874(5) 0.5474(4) 0.8594(3) 0.0193(14) Uani 1 1 d . . . . .
C65 C 0.5010(5) 0.4900(4) 0.8922(3) 0.0216(15) Uani 1 1 d . . . . .
H65 H 0.5549 0.4517 0.8798 0.026 Uiso 1 1 calc R . . . .
C66 C 0.4384(5) 0.4840(4) 0.9447(3) 0.0227(15) Uani 1 1 d . . . . .
C67 C 0.4589(5) 0.4241(4) 0.9782(3) 0.0252(16) Uani 1 1 d . . . . .
H67 H 0.5119 0.3859 0.9642 0.030 Uiso 1 1 calc R . . . .
C68 C 0.4041(6) 0.4194(4) 1.0308(3) 0.0284(17) Uani 1 1 d . . . . .
H68 H 0.4184 0.3785 1.0533 0.034 Uiso 1 1 calc R . . . .
C69 C 0.3271(6) 0.4760(4) 1.0504(3) 0.0288(17) Uani 1 1 d . . . . .
H69 H 0.2901 0.4739 1.0872 0.035 Uiso 1 1 calc R . . . .
C70 C 0.3026(6) 0.5352(4) 1.0181(3) 0.0269(16) Uani 1 1 d . . . . .
H70 H 0.2485 0.5723 1.0328 0.032 Uiso 1 1 calc R . . . .
C71 C 0.3569(5) 0.5412(4) 0.9638(3) 0.0235(15) Uani 1 1 d . . . . .
C72 C 0.5681(5) 0.5556(4) 0.8103(3) 0.0191(14) Uani 1 1 d . . . . .
C84 C 0.4800(5) 0.5732(4) 0.6540(3) 0.0214(15) Uani 1 1 d . . . . .
O21 O 0.2167(6) 1.0717(4) 0.3584(4) 0.064(2) Uani 1 1 d . . . . .
N43 N 0.1945(6) 0.9977(4) 0.4307(4) 0.052(2) Uani 1 1 d . . . . .
C113 C 0.1740(9) 1.0307(6) 0.3865(5) 0.058(3) Uani 1 1 d . . . . .
H113 H 0.1203 1.0219 0.3750 0.070 Uiso 1 1 calc R . . . .
C114 C 0.2761(8) 1.0053(7) 0.4512(5) 0.064(3) Uani 1 1 d . . . . .
H11H H 0.3046 1.0421 0.4297 0.097 Uiso 1 1 calc GR . . . .
H11I H 0.3254 0.9605 0.4478 0.097 Uiso 1 1 calc GR . . . .
H11J H 0.2538 1.0183 0.4901 0.097 Uiso 1 1 calc GR . . . .
C115 C 0.1407(9) 0.9478(5) 0.4589(5) 0.061(3) Uani 1 1 d . . . . .
H11K H 0.1840 0.9005 0.4565 0.091 Uiso 1 1 calc GR . . . .
H11L H 0.0865 0.9485 0.4417 0.091 Uiso 1 1 calc GR . . . .
H11M H 0.1150 0.9605 0.4978 0.091 Uiso 1 1 calc GR . . . .
O22 O 0.5180(5) -0.0576(3) 0.7771(3) 0.0435(15) Uani 1 1 d . . . . .
H22A H 0.5788 -0.0606 0.7654 0.065 Uiso 1 1 d G . . . .
H22B H 0.5087 -0.0937 0.7645 0.065 Uiso 1 1 d G . . . .
O23 O 0.7026(5) -0.0378(3) 0.7534(3) 0.0490(17) Uani 1 1 d . . . . .
H23A H 0.7245 -0.0481 0.7195 0.073 Uiso 1 1 d G . . . .
H23B H 0.6993 0.0060 0.7541 0.073 Uiso 1 1 d G . . . .
O24 O 1.0058(4) 0.2819(3) 0.8530(2) 0.0368(13) Uani 1 1 d . . . . .
H24A H 0.9793 0.2771 0.8869 0.055 Uiso 1 1 d G . . . .
H24B H 0.9667 0.3167 0.8417 0.055 Uiso 1 1 d G . . . .
O25A O 1.1590(9) 0.3431(6) 0.8359(5) 0.037(3) Uani 0.5 1 d . U P . .
H25A H 1.2079 0.3247 0.8108 0.044 Uiso 0.5 1 d R . P . .
H25B H 1.1141 0.3217 0.8377 0.044 Uiso 0.5 1 d R . P . .
O25B O 1.1897(10) 0.2941(7) 0.8567(6) 0.046(3) Uani 0.5 1 d . U P . .
H25C H 1.1373 0.2849 0.8531 0.056 Uiso 0.5 1 d R . P . .
H25D H 1.2313 0.2873 0.8260 0.056 Uiso 0.5 1 d R . P . .
O26 O 0.9650(4) 0.5194(3) 0.7671(2) 0.0350(13) Uani 1 1 d . . . . .
H26A H 0.9632 0.4868 0.7783 0.052 Uiso 1 1 d R . . . .
H26B H 0.9895 0.5375 0.7844 0.052 Uiso 1 1 d R . . . .
O27 O 0.3507(17) 1.0083(13) 0.6040(10) 0.238(5) Uani 1 1 d . U . . .
H27A H 0.2907 1.0102 0.6077 0.357 Uiso 1 1 d R . . . .
H27B H 0.3727 0.9729 0.6218 0.357 Uiso 1 1 d R . . . .
O29 O 0.6730(4) 0.8290(3) 0.6494(2) 0.0374(14) Uani 1 1 d . . . . .
H29A H 0.7018 0.8605 0.6530 0.056 Uiso 1 1 d R . . . .
H29B H 0.6136 0.8508 0.6528 0.056 Uiso 1 1 d R . . . .
N37 N -0.1183(7) 1.0777(5) 0.8648(4) 0.057(2) Uani 1 1 d . . . . .
H37 H -0.0818 1.0272 0.8641 0.068 Uiso 1 1 calc R . . . .
C73 C -0.0664(9) 1.1152(6) 0.8939(6) 0.068(3) Uani 1 1 d . . . . .
H73A H -0.0690 1.0950 0.9317 0.081 Uiso 1 1 calc R . . . .
H73B H -0.1014 1.1655 0.8972 0.081 Uiso 1 1 calc R . . . .
C74 C 0.0415(9) 1.1104(6) 0.8642(5) 0.062(3) Uani 1 1 d . . . . .
H74A H 0.0444 1.1408 0.8310 0.093 Uiso 1 1 calc GR . . . .
H74B H 0.0733 1.0615 0.8537 0.093 Uiso 1 1 calc GR . . . .
H74C H 0.0751 1.1257 0.8891 0.093 Uiso 1 1 calc GR . . . .
C75 C -0.1098(10) 1.1002(6) 0.8065(5) 0.064(3) Uani 1 1 d . . . . .
H75A H -0.1420 1.0720 0.7889 0.076 Uiso 1 1 calc R . . . .
H75B H -0.0398 1.0897 0.7875 0.076 Uiso 1 1 calc R . . . .
C76 C -0.1539(12) 1.1775(7) 0.7976(7) 0.085(4) Uani 1 1 d . . . . .
H76A H -0.1464 1.1881 0.7580 0.127 Uiso 1 1 calc GR . . . .
H76B H -0.1205 1.2061 0.8133 0.127 Uiso 1 1 calc GR . . . .
H76C H -0.2234 1.1885 0.8159 0.127 Uiso 1 1 calc GR . . . .
C77 C -0.2191(9) 1.0783(8) 0.8979(6) 0.078(4) Uani 1 1 d . . . . .
H77A H -0.2147 1.0576 0.9349 0.094 Uiso 1 1 calc R . . . .
H77B H -0.2567 1.1278 0.9029 0.094 Uiso 1 1 calc R . . . .
C78 C -0.2724(11) 1.0402(8) 0.8735(6) 0.078(4) Uani 1 1 d . . . . .
H78A H -0.2830 1.0631 0.8384 0.117 Uiso 1 1 calc GR . . . .
H78B H -0.3355 1.0403 0.8987 0.117 Uiso 1 1 calc GR . . . .
H78C H -0.2347 0.9915 0.8669 0.117 Uiso 1 1 calc GR . . . .
N38 N -0.1997(4) 0.7536(3) 0.8326(3) 0.0278(14) Uani 1 1 d . . . . .
H38 H -0.2627 0.7636 0.8610 0.033 Uiso 1 1 calc R . . . .
C79 C -0.2098(6) 0.8099(4) 0.7886(3) 0.0314(18) Uani 1 1 d . . . . .
H79A H -0.2117 0.8554 0.8040 0.038 Uiso 1 1 calc R . . . .
H79B H -0.2727 0.8142 0.7784 0.038 Uiso 1 1 calc R . . . .
C80 C -0.1284(6) 0.7963(5) 0.7371(4) 0.0362(19) Uani 1 1 d . . . . .
H80A H -0.1251 0.8409 0.7168 0.054 Uiso 1 1 d R . . . .
H80B H -0.1420 0.7638 0.7137 0.054 Uiso 1 1 d R . . . .
H80C H -0.0660 0.7755 0.7471 0.054 Uiso 1 1 d R . . . .
C81 C -0.1886(6) 0.6819(4) 0.8105(3) 0.0265(16) Uani 1 1 d . . . . .
H81A H -0.1201 0.6637 0.7907 0.032 Uiso 1 1 calc R . . . .
H81B H -0.2304 0.6860 0.7838 0.032 Uiso 1 1 calc R . . . .
C82 C -0.2167(6) 0.6311(4) 0.8565(4) 0.038(2) Uani 1 1 d . . . . .
H82A H -0.2107 0.5853 0.8410 0.057 Uiso 1 1 calc GR . . . .
H82B H -0.2843 0.6494 0.8764 0.057 Uiso 1 1 calc GR . . . .
H82C H -0.1734 0.6254 0.8820 0.057 Uiso 1 1 calc GR . . . .
C83 C -0.1210(6) 0.7546(5) 0.8621(3) 0.0348(19) Uani 1 1 d . . . . .
H83A H -0.1061 0.7092 0.8823 0.042 Uiso 1 1 d R . . . .
H83B H -0.0608 0.7594 0.8349 0.042 Uiso 1 1 d R . . . .
C85 C -0.1527(7) 0.8133(8) 0.9024(5) 0.074(4) Uani 1 1 d . . . . .
H85A H -0.1685 0.8585 0.8829 0.111 Uiso 1 1 calc GR . . . .
H85B H -0.0998 0.8129 0.9207 0.111 Uiso 1 1 calc GR . . . .
H85C H -0.2105 0.8069 0.9302 0.111 Uiso 1 1 calc GR . . . .
N39 N 0.0972(6) 0.4904(5) 0.6671(4) 0.048(2) Uani 1 1 d . . . . .
H39 H 0.0563 0.5023 0.7050 0.058 Uiso 0.5 1 calc R . P A 1
H39A H 0.0550 0.5023 0.7047 0.058 Uiso 0.5 1 calc R . P B 2
C106 C 0.2381(7) 0.4895(6) 0.7092(4) 0.048(2) Uani 1 1 d . . . . .
H10A H 0.2331 0.5390 0.6977 0.072 Uiso 0.5 1 calc GR . P C 1
H10B H 0.3056 0.4671 0.7108 0.072 Uiso 0.5 1 calc GR . P C 1
H10C H 0.1952 0.4867 0.7458 0.072 Uiso 0.5 1 calc GR . P C 1
H10D H 0.1942 0.4882 0.7456 0.072 Uiso 0.5 1 calc GR . P D 2
H10E H 0.2857 0.5166 0.7109 0.072 Uiso 0.5 1 calc GR . P D 2
H10F H 0.2724 0.4413 0.6979 0.072 Uiso 0.5 1 calc GR . P D 2
C109 C -0.0067(9) 0.6035(7) 0.6425(5) 0.064(3) Uani 1 1 d . . . . .
H10G H -0.0521 0.5792 0.6333 0.096 Uiso 0.5 1 calc GR . P E 1
H10H H -0.0067 0.6469 0.6200 0.096 Uiso 0.5 1 calc GR . P E 1
H10I H -0.0270 0.6153 0.6817 0.096 Uiso 0.5 1 calc GR . P E 1
H10J H -0.0273 0.6092 0.6826 0.096 Uiso 0.5 1 calc GR . P F 2
H10K H -0.0628 0.6221 0.6259 0.096 Uiso 0.5 1 calc GR . P F 2
H10L H 0.0440 0.6294 0.6273 0.096 Uiso 0.5 1 calc GR . P F 2
C112 C 0.169(2) 0.3876(12) 0.6117(10) 0.075(8) Uani 0.5 1 d . . P G 2
H11A H 0.1278 0.4014 0.5849 0.113 Uiso 0.5 1 calc GR . P G 2
H11B H 0.1874 0.3361 0.6149 0.113 Uiso 0.5 1 calc GR . P G 2
H11C H 0.2277 0.4058 0.5994 0.113 Uiso 0.5 1 calc GR . P G 2
C1A C 0.0598(17) 0.3683(16) 0.6572(12) 0.079(8) Uani 0.5 1 d . . P H 1
H1AA H 0.1210 0.3441 0.6674 0.118 Uiso 0.5 1 calc GR . P H 1
H1AB H 0.0500 0.3430 0.6275 0.118 Uiso 0.5 1 calc GR . P H 1
H1AC H 0.0053 0.3695 0.6894 0.118 Uiso 0.5 1 calc GR . P H 1
C105 C 0.2072(14) 0.4512(12) 0.6675(11) 0.059(6) Uani 0.5 1 d . . P I 1
H10M H 0.2118 0.4011 0.6786 0.071 Uiso 0.5 1 calc R . P I 1
H10N H 0.2499 0.4536 0.6303 0.071 Uiso 0.5 1 calc R . P I 1
C107 C 0.1002(15) 0.5536(12) 0.6303(8) 0.051(5) Uani 0.5 1 d . . P I 1
H10O H 0.1205 0.5396 0.5911 0.062 Uiso 0.5 1 calc R . P I 1
H10P H 0.1474 0.5784 0.6377 0.062 Uiso 0.5 1 calc R . P I 1
C110 C 0.0639(17) 0.4367(13) 0.6395(15) 0.082(10) Uani 0.5 1 d . . P H 1
H11D H -0.0028 0.4602 0.6356 0.098 Uiso 0.5 1 calc R . P H 1
H11E H 0.1053 0.4322 0.6015 0.098 Uiso 0.5 1 calc R . P H 1
C104 C 0.1777(13) 0.5250(10) 0.6666(7) 0.037(4) Uani 0.5 1 d . . P I 2
H10Q H 0.1500 0.5755 0.6753 0.045 Uiso 0.5 1 calc R . P I 2
H10R H 0.2210 0.5222 0.6292 0.045 Uiso 0.5 1 calc R . P I 2
C108 C 0.0312(16) 0.5308(11) 0.6305(9) 0.054(5) Uani 0.5 1 d . U P I 2
H10S H 0.0683 0.5266 0.5916 0.065 Uiso 0.5 1 calc R . P I 2
H10T H -0.0241 0.5084 0.6341 0.065 Uiso 0.5 1 calc R . P I 2
C111 C 0.1119(16) 0.4180(12) 0.6680(9) 0.048(5) Uani 0.5 1 d . . P G 2
H11F H 0.0481 0.4052 0.6779 0.057 Uiso 0.5 1 calc R . P G 2
H11G H 0.1485 0.3974 0.6964 0.057 Uiso 0.5 1 calc R . P G 2
N40 N 0.1780(5) 0.3802(4) 0.9348(3) 0.0372(17) Uani 1 1 d . . . . .
H40 H 0.1738 0.3604 0.9000 0.045 Uiso 1 1 calc R . . . .
C98 C 0.0803(7) 0.3871(5) 0.9749(4) 0.044(2) Uani 1 1 d . . . . .
H98A H 0.0725 0.3395 0.9882 0.053 Uiso 1 1 calc R . . . .
H98B H 0.0796 0.4137 1.0072 0.053 Uiso 1 1 calc R . . . .
C99 C -0.0039(7) 0.4229(5) 0.9513(5) 0.047(2) Uani 1 1 d . . . . .
H99A H 0.0009 0.4010 0.9164 0.071 Uiso 1 1 calc GR . . . .
H99B H -0.0038 0.4729 0.9445 0.071 Uiso 1 1 calc GR . . . .
H99C H -0.0646 0.4186 0.9773 0.071 Uiso 1 1 calc GR . . . .
C100 C 0.2017(8) 0.4501(5) 0.9209(5) 0.055(3) Uani 1 1 d . . . . .
H10U H 0.2279 0.4635 0.9506 0.066 Uiso 1 1 calc R . . . .
H10V H 0.1412 0.4860 0.9188 0.066 Uiso 1 1 calc R . . . .
C101 C 0.2762(8) 0.4499(6) 0.8660(5) 0.052(3) Uani 1 1 d . . . . .
H10W H 0.2553 0.4298 0.8375 0.078 Uiso 1 1 calc GR . . . .
H10X H 0.3400 0.4215 0.8700 0.078 Uiso 1 1 calc GR . . . .
H10Y H 0.2812 0.4984 0.8553 0.078 Uiso 1 1 calc GR . . . .
C102 C 0.2579(9) 0.3301(9) 0.9565(7) 0.087(5) Uani 1 1 d . . . . .
H10Z H 0.2472 0.3357 0.9968 0.104 Uiso 1 1 calc R . . . .
H H 0.3219 0.3399 0.9384 0.104 Uiso 1 1 calc R . . . .
C103 C 0.2558(15) 0.2504(11) 0.9434(8) 0.121(6) Uani 1 1 d . U . . .
H0AA H 0.1908 0.2424 0.9596 0.181 Uiso 1 1 calc GR . . . .
HA H 0.3044 0.2164 0.9592 0.181 Uiso 1 1 calc GR . . . .
HB H 0.2708 0.2446 0.9033 0.181 Uiso 1 1 calc GR . . . .
N41 N -0.6015(6) 1.0654(4) 0.7536(4) 0.051(2) Uani 1 1 d . . . . .
H41A H -0.5534 1.0209 0.7596 0.062 Uiso 1 1 calc R . . . .
C92 C -0.5482(8) 1.1084(5) 0.7103(5) 0.051(3) Uani 1 1 d . . . . .
H92A H -0.5967 1.1458 0.6962 0.062 Uiso 1 1 calc R . . . .
H92B H -0.5100 1.1318 0.7278 0.062 Uiso 1 1 calc R . . . .
C93 C -0.4807(7) 1.0669(5) 0.6626(4) 0.049(2) Uani 1 1 d . . . . .
H93A H -0.4497 1.0986 0.6360 0.073 Uiso 1 1 calc GR . . . .
H93B H -0.5178 1.0439 0.6448 0.073 Uiso 1 1 calc GR . . . .
H93C H -0.4305 1.0311 0.6759 0.073 Uiso 1 1 calc GR . . . .
C94 C -0.6807(9) 1.0450(7) 0.7333(7) 0.082(4) Uani 1 1 d . . . . .
H94A H -0.6537 1.0274 0.6953 0.099 Uiso 1 1 calc R . . . .
H94B H -0.7338 1.0875 0.7319 0.099 Uiso 1 1 calc R . . . .
C95 C -0.7231(9) 0.9892(7) 0.7689(6) 0.073(4) Uani 1 1 d . . . . .
H95A H -0.7684 0.9745 0.7514 0.110 Uiso 1 1 calc GR . . . .
H95B H -0.7581 1.0085 0.8052 0.110 Uiso 1 1 calc GR . . . .
H95C H -0.6704 0.9485 0.7733 0.110 Uiso 1 1 calc GR . . . .
C96 C -0.6385(11) 1.1025(6) 0.8077(6) 0.085(5) Uani 1 1 d . . . . .
H96A H -0.6846 1.0780 0.8327 0.102 Uiso 1 1 calc R . . . .
H96B H -0.6747 1.1512 0.8014 0.102 Uiso 1 1 calc R . . . .
C97 C -0.5568(14) 1.1048(8) 0.8352(6) 0.102(6) Uani 1 1 d . . . . .
H97A H -0.5153 1.1338 0.8126 0.152 Uiso 1 1 calc GR . . . .
H97B H -0.5177 1.0569 0.8390 0.152 Uiso 1 1 calc GR . . . .
H97C H -0.5847 1.1253 0.8718 0.152 Uiso 1 1 calc GR . . . .
N42 N 0.3802(5) 0.2241(4) 0.5135(3) 0.0356(16) Uani 1 1 d . . . . .
H42 H 0.4470 0.2311 0.5110 0.043 Uiso 1 1 calc R . . . .
C86 C 0.3211(7) 0.2940(5) 0.4979(4) 0.042(2) Uani 1 1 d . . . . .
H86A H 0.2539 0.2896 0.4998 0.051 Uiso 1 1 calc R . . . .
H86B H 0.3171 0.3291 0.5254 0.051 Uiso 1 1 calc R . . . .
C87 C 0.3612(8) 0.3208(6) 0.4418(5) 0.060(3) Uani 1 1 d . . . . .
H87A H 0.3575 0.2896 0.4139 0.090 Uiso 1 1 calc GR . . . .
H87B H 0.4294 0.3220 0.4384 0.090 Uiso 1 1 calc GR . . . .
H87C H 0.3230 0.3684 0.4360 0.090 Uiso 1 1 calc GR . . . .
C88 C 0.3932(7) 0.1675(5) 0.4736(4) 0.039(2) Uani 1 1 d . . . . .
H88A H 0.4230 0.1830 0.4362 0.047 Uiso 1 1 calc R . . . .
H88B H 0.3284 0.1604 0.4728 0.047 Uiso 1 1 calc R . . . .
C89 C 0.4568(8) 0.0980(5) 0.4882(5) 0.051(3) Uani 1 1 d . . . . .
H89A H 0.4688 0.0643 0.4588 0.077 Uiso 1 1 calc GR . . . .
H89B H 0.4235 0.0792 0.5230 0.077 Uiso 1 1 calc GR . . . .
H89C H 0.5191 0.1054 0.4922 0.077 Uiso 1 1 calc GR . . . .
C90 C 0.3428(8) 0.2050(6) 0.5726(4) 0.047(2) Uani 1 1 d . . . . .
H90A H 0.3357 0.2459 0.5955 0.057 Uiso 1 1 calc R . . . .
H90B H 0.3923 0.1656 0.5839 0.057 Uiso 1 1 calc R . . . .
C91 C 0.2460(9) 0.1837(7) 0.5850(5) 0.062(3) Uani 1 1 d . . . . .
H91A H 0.2524 0.1425 0.5634 0.093 Uiso 1 1 calc GR . . . .
H91B H 0.1957 0.2229 0.5753 0.093 Uiso 1 1 calc GR . . . .
H91C H 0.2275 0.1721 0.6244 0.093 Uiso 1 1 calc GR . . . .
N44 N 0.1169(17) 1.0167(12) 0.5934(10) 0.164(8) Uani 1 1 d . U . . .
C116 C 0.0851(17) 0.9939(9) 0.6358(8) 0.120(7) Uani 1 1 d . . . . .
C117 C 0.0427(15) 0.9661(11) 0.6832(7) 0.117(6) Uani 1 1 d . . . . .
H11N H 0.0246 0.9235 0.6755 0.176 Uiso 1 1 calc GR . . . .
H11O H -0.0159 1.0005 0.7011 0.176 Uiso 1 1 calc GR . . . .
H11P H 0.0884 0.9540 0.7076 0.176 Uiso 1 1 calc GR . . . .
N45 N 0.0907(15) 1.1253(11) 0.7119(9) 0.154(2) Uani 1 1 d D U . . .
C119 C 0.0656(18) 1.1874(12) 0.7090(11) 0.149(3) Uani 1 1 d D U . . .
C118 C 0.014(2) 1.2612(13) 0.6998(14) 0.231(3) Uani 1 1 d D U . . .
H11Q H 0.0293 1.2998 0.7159 0.346 Uiso 1 1 d R . . . .
H11R H -0.0546 1.2603 0.7152 0.346 Uiso 1 1 d R . . . .
H11S H 0.0246 1.2682 0.6597 0.346 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy2 3.6124(6) . ?
Dy1 O1 2.290(5) . ?
Dy1 O4 2.352(5) . ?
Dy1 O7 2.392(5) . ?
Dy1 N1 2.499(6) . ?
Dy1 N6 2.610(6) . ?
Dy1 N7 2.460(6) . ?
Dy1 N12 2.621(6) . ?
Dy1 N13 2.438(6) . ?
Dy1 N18 2.563(6) . ?
Dy2 O1 2.353(5) . ?
Dy2 O2 2.310(5) . ?
Dy2 O4 2.398(4) . ?
Dy2 O5 2.251(5) . ?
Dy2 O7 2.449(5) . ?
Dy2 O8 2.285(5) . ?
Dy2 O18 2.380(5) . ?
Dy2 O19 2.464(5) . ?
Dy3 Dy4 3.6191(6) . ?
Dy3 O9 2.352(5) . ?
Dy3 O10 2.331(5) . ?
Dy3 O11 2.319(5) . ?
Dy3 O13 2.418(5) . ?
Dy3 O14 2.275(5) . ?
Dy3 O16 2.443(5) . ?
Dy3 O17 2.313(5) . ?
Dy3 O20 2.441(5) . ?
Dy4 O10 2.262(5) . ?
Dy4 O13 2.395(5) . ?
Dy4 O16 2.388(5) . ?
Dy4 N19 2.480(6) . ?
Dy4 N24 2.622(6) . ?
Dy4 N25 2.471(6) . ?
Dy4 N31 2.453(6) . ?
Dy4 N36 2.554(6) . ?
Dy4 N30 2.602(7) . ?
O1 C3 1.316(8) . ?
O2 C12 1.265(9) . ?
O3 C12 1.239(9) . ?
O4 C15 1.316(8) . ?
O5 C24 1.275(9) . ?
O6 C24 1.234(9) . ?
O7 C27 1.302(8) . ?
O8 C36 1.264(8) . ?
O9 C36 1.262(8) . ?
O10 C39 1.313(9) . ?
O11 C48 1.254(9) . ?
O12 C48 1.254(9) . ?
O13 C51 1.313(9) . ?
O14 C60 1.275(9) . ?
O15 C60 1.251(9) . ?
O16 C63 1.289(8) . ?
O17 C72 1.276(8) . ?
O18 C72 1.240(8) . ?
N1 N2 1.340(8) . ?
N1 C1 1.347(9) . ?
N2 N3 1.308(9) . ?
N3 N4 1.354(9) . ?
N4 C1 1.345(9) . ?
N5 N6 1.290(8) . ?
N5 C1 1.383(10) . ?
N6 C2 1.389(10) . ?
N7 N8 1.344(9) . ?
N7 C13 1.356(10) . ?
N8 N9 1.305(10) . ?
N9 N10 1.349(10) . ?
N10 C13 1.329(10) . ?
N11 N12 1.280(8) . ?
N11 C13 1.396(10) . ?
N12 C14 1.383(9) . ?
N13 N14 1.357(8) . ?
N13 C25 1.338(10) . ?
N14 N15 1.309(9) . ?
N15 N16 1.353(9) . ?
N16 C25 1.322(9) . ?
N17 N18 1.291(8) . ?
N17 C25 1.402(9) . ?
N18 C26 1.398(9) . ?
N19 N20 1.346(9) . ?
N19 C37 1.345(10) . ?
N20 N21 1.314(9) . ?
N21 N22 1.355(9) . ?
N22 C37 1.338(10) . ?
N23 N24 1.280(8) . ?
N23 C37 1.405(9) . ?
N24 C38 1.396(9) . ?
N25 N26 1.341(9) . ?
N25 C49 1.337(10) . ?
N26 N27 1.294(10) . ?
N27 N28 1.354(11) . ?
N28 C49 1.324(11) . ?
N29 N30 1.277(9) . ?
N29 C49 1.387(11) . ?
N31 N32 1.348(8) . ?
N31 C61 1.323(10) . ?
N32 N33 1.307(9) . ?
N33 N34 1.353(9) . ?
N34 C61 1.345(9) . ?
N35 N36 1.307(8) . ?
N35 C61 1.390(10) . ?
N36 C62 1.384(10) . ?
N30 C50 1.393(10) . ?
C2 C3 1.426(10) . ?
C2 C11 1.430(10) . ?
C3 C4 1.414(10) . ?
C4 C5 1.351(10) . ?
C4 C12 1.536(10) . ?
C5 C6 1.442(10) . ?
C6 C7 1.418(11) . ?
C6 C11 1.411(11) . ?
C7 C8 1.372(12) . ?
C8 C9 1.382(13) . ?
C9 C10 1.375(11) . ?
C10 C11 1.422(10) . ?
C14 C15 1.382(10) . ?
C14 C23 1.458(10) . ?
C15 C16 1.446(10) . ?
C16 C17 1.361(10) . ?
C16 C24 1.514(10) . ?
C17 C18 1.430(11) . ?
C18 C19 1.421(11) . ?
C18 C23 1.418(11) . ?
C19 C20 1.363(13) . ?
C20 C21 1.399(13) . ?
C21 C22 1.386(11) . ?
C22 C23 1.411(11) . ?
C26 C27 1.421(10) . ?
C26 C35 1.459(10) . ?
C27 C84 1.443(10) . ?
C29 C30 1.414(10) . ?
C29 C84 1.347(10) . ?
C30 C31 1.410(10) . ?
C30 C35 1.425(10) . ?
C31 C32 1.370(11) . ?
C32 C33 1.404(11) . ?
C33 C34 1.367(11) . ?
C34 C35 1.423(10) . ?
C36 C84 1.501(10) . ?
C38 C39 1.427(11) . ?
C38 C47 1.414(11) . ?
C39 C40 1.433(10) . ?
C40 C41 1.381(11) . ?
C40 C48 1.526(11) . ?
C41 C42 1.425(11) . ?
C42 C43 1.400(11) . ?
C42 C47 1.434(10) . ?
C43 C44 1.361(12) . ?
C44 C45 1.395(12) . ?
C45 C46 1.375(12) . ?
C46 C47 1.416(11) . ?
C50 C51 1.422(10) . ?
C50 C59 1.441(11) . ?
C51 C52 1.425(10) . ?
C52 C53 1.354(11) . ?
C52 C60 1.509(10) . ?
C53 C54 1.423(11) . ?
C54 C55 1.405(11) . ?
C54 C59 1.428(12) . ?
C55 C56 1.374(14) . ?
C56 C57 1.392(17) . ?
C57 C58 1.382(14) . ?
C58 C59 1.420(12) . ?
C62 C63 1.418(10) . ?
C62 C71 1.447(11) . ?
C63 C64 1.459(10) . ?
C64 C65 1.341(10) . ?
C64 C72 1.509(9) . ?
C65 C66 1.420(10) . ?
C66 C67 1.399(10) . ?
C66 C71 1.429(10) . ?
C67 C68 1.373(11) . ?
C68 C69 1.389(11) . ?
C69 C70 1.380(11) . ?
C70 C71 1.410(10) . ?
O21 C113 1.214(13) . ?
N43 C113 1.293(14) . ?
N43 C114 1.443(14) . ?
N43 C115 1.437(14) . ?
O25A O25B 1.101(16) . ?
N37 C73 1.502(14) . ?
N37 C75 1.473(15) . ?
N37 C77 1.497(15) . ?
C73 C74 1.549(17) . ?
C75 C76 1.513(17) . ?
C77 C78 1.453(18) . ?
N38 C79 1.499(10) . ?
N38 C81 1.507(10) . ?
N38 C83 1.505(10) . ?
C79 C80 1.515(11) . ?
C81 C82 1.509(11) . ?
C83 C85 1.500(13) . ?
N39 C105 1.59(2) . ?
N39 C107 1.49(2) . ?
N39 C110 1.53(3) . ?
N39 C104 1.486(19) . ?
N39 C108 1.52(2) . ?
N39 C111 1.38(2) . ?
C106 C105 1.54(3) . ?
C106 C104 1.55(2) . ?
C109 C107 1.59(3) . ?
C109 C108 1.42(2) . ?
C112 C111 1.53(3) . ?
C1A C110 1.39(4) . ?
N40 C98 1.511(11) . ?
N40 C100 1.488(11) . ?
N40 C102 1.503(14) . ?
C98 C99 1.481(14) . ?
C100 C101 1.529(14) . ?
C102 C103 1.63(2) . ?
N41 C92 1.502(12) . ?
N41 C94 1.509(16) . ?
N41 C96 1.501(16) . ?
C92 C93 1.497(15) . ?
C94 C95 1.510(16) . ?
C96 C97 1.52(2) . ?
N42 C86 1.503(12) . ?
N42 C88 1.495(11) . ?
N42 C90 1.498(12) . ?
C86 C87 1.492(14) . ?
C88 C89 1.518(13) . ?
C90 C91 1.519(15) . ?
N44 C116 1.15(2) . ?
C116 C117 1.34(2) . ?
N45 C119 1.182(15) . ?
C119 C118 1.483(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 Dy2 39.56(11) . . ?
O1 Dy1 O4 68.67(16) . . ?
O1 Dy1 O7 72.28(16) . . ?
O1 Dy1 N1 122.65(18) . . ?
O1 Dy1 N6 62.46(17) . . ?
O1 Dy1 N7 88.73(19) . . ?
O1 Dy1 N12 83.01(17) . . ?
O1 Dy1 N13 153.44(19) . . ?
O1 Dy1 N18 135.31(17) . . ?
O4 Dy1 Dy2 40.97(11) . . ?
O4 Dy1 O7 66.07(15) . . ?
O4 Dy1 N1 154.56(17) . . ?
O4 Dy1 N6 129.92(17) . . ?
O4 Dy1 N7 121.55(18) . . ?
O4 Dy1 N12 62.38(17) . . ?
O4 Dy1 N13 99.27(18) . . ?
O4 Dy1 N18 84.84(17) . . ?
O7 Dy1 Dy2 42.33(11) . . ?
O7 Dy1 N1 94.38(18) . . ?
O7 Dy1 N6 88.73(16) . . ?
O7 Dy1 N7 155.72(19) . . ?
O7 Dy1 N12 127.97(17) . . ?
O7 Dy1 N13 125.83(19) . . ?
O7 Dy1 N18 64.08(17) . . ?
N1 Dy1 Dy2 131.53(14) . . ?
N1 Dy1 N6 61.71(19) . . ?
N1 Dy1 N12 136.89(19) . . ?
N1 Dy1 N18 71.52(18) . . ?
N6 Dy1 Dy2 91.15(13) . . ?
N6 Dy1 N12 119.30(18) . . ?
N7 Dy1 Dy2 125.96(15) . . ?
N7 Dy1 N1 83.0(2) . . ?
N7 Dy1 N6 68.72(19) . . ?
N7 Dy1 N12 61.81(19) . . ?
N7 Dy1 N18 135.9(2) . . ?
N12 Dy1 Dy2 90.85(13) . . ?
N13 Dy1 Dy2 139.17(14) . . ?
N13 Dy1 N1 78.5(2) . . ?
N13 Dy1 N6 129.68(19) . . ?
N13 Dy1 N7 77.5(2) . . ?
N13 Dy1 N12 70.5(2) . . ?
N13 Dy1 N18 62.79(19) . . ?
N18 Dy1 Dy2 97.46(12) . . ?
N18 Dy1 N6 123.37(18) . . ?
N18 Dy1 N12 116.42(18) . . ?
O1 Dy2 Dy1 38.29(11) . . ?
O1 Dy2 O4 66.88(16) . . ?
O1 Dy2 O7 70.20(16) . . ?
O1 Dy2 O18 74.85(16) . . ?
O1 Dy2 O19 131.09(17) . . ?
O2 Dy2 Dy1 102.58(12) . . ?
O2 Dy2 O1 68.74(17) . . ?
O2 Dy2 O4 101.79(17) . . ?
O2 Dy2 O7 138.78(16) . . ?
O2 Dy2 O18 84.73(17) . . ?
O2 Dy2 O19 69.75(17) . . ?
O4 Dy2 Dy1 40.02(11) . . ?
O4 Dy2 O7 64.50(15) . . ?
O4 Dy2 O19 147.46(17) . . ?
O5 Dy2 Dy1 112.52(14) . . ?
O5 Dy2 O1 131.20(18) . . ?
O5 Dy2 O2 94.75(19) . . ?
O5 Dy2 O4 72.78(18) . . ?
O5 Dy2 O7 115.18(18) . . ?
O5 Dy2 O8 84.51(18) . . ?
O5 Dy2 O18 151.74(18) . . ?
O5 Dy2 O19 76.63(19) . . ?
O7 Dy2 Dy1 41.14(11) . . ?
O7 Dy2 O19 141.78(16) . . ?
O8 Dy2 Dy1 114.20(12) . . ?
O8 Dy2 O1 137.37(17) . . ?
O8 Dy2 O2 140.49(17) . . ?
O8 Dy2 O4 115.43(17) . . ?
O8 Dy2 O7 73.49(16) . . ?
O8 Dy2 O18 78.35(17) . . ?
O8 Dy2 O19 71.70(17) . . ?
O18 Dy2 Dy1 95.06(12) . . ?
O18 Dy2 O4 135.07(16) . . ?
O18 Dy2 O7 81.32(16) . . ?
O18 Dy2 O19 76.72(17) . . ?
O19 Dy2 Dy1 169.01(13) . . ?
O9 Dy3 Dy4 92.26(12) . . ?
O9 Dy3 O13 133.26(16) . . ?
O9 Dy3 O16 79.81(16) . . ?
O9 Dy3 O20 78.03(17) . . ?
O10 Dy3 Dy4 37.35(11) . . ?
O10 Dy3 O9 74.17(16) . . ?
O10 Dy3 O13 66.43(16) . . ?
O10 Dy3 O16 70.27(16) . . ?
O10 Dy3 O20 130.55(17) . . ?
O11 Dy3 Dy4 100.50(12) . . ?
O11 Dy3 O9 90.07(17) . . ?
O11 Dy3 O10 68.38(17) . . ?
O11 Dy3 O13 97.62(17) . . ?
O11 Dy3 O16 138.63(16) . . ?
O11 Dy3 O20 71.65(17) . . ?
O13 Dy3 Dy4 41.00(11) . . ?
O13 Dy3 O16 64.22(16) . . ?
O13 Dy3 O20 147.91(17) . . ?
O14 Dy3 Dy4 112.91(13) . . ?
O14 Dy3 O9 153.92(17) . . ?
O14 Dy3 O10 130.29(17) . . ?
O14 Dy3 O11 91.82(18) . . ?
O14 Dy3 O13 72.17(17) . . ?
O14 Dy3 O16 114.43(17) . . ?
O14 Dy3 O17 83.34(18) . . ?
O14 Dy3 O20 77.91(18) . . ?
O16 Dy3 Dy4 40.92(11) . . ?
O17 Dy3 Dy4 113.56(12) . . ?
O17 Dy3 O9 80.22(16) . . ?
O17 Dy3 O10 138.15(17) . . ?
O17 Dy3 O11 144.78(17) . . ?
O17 Dy3 O13 113.71(16) . . ?
O17 Dy3 O16 73.05(16) . . ?
O17 Dy3 O20 73.22(17) . . ?
O20 Dy3 Dy4 167.29(12) . . ?
O20 Dy3 O16 142.15(16) . . ?
O10 Dy4 Dy3 38.67(12) . . ?
O10 Dy4 O13 67.87(17) . . ?
O10 Dy4 O16 72.41(16) . . ?
O10 Dy4 N19 121.48(19) . . ?
O10 Dy4 N24 62.59(17) . . ?
O10 Dy4 N25 86.25(19) . . ?
O10 Dy4 N31 154.90(19) . . ?
O10 Dy4 N36 135.14(18) . . ?
O10 Dy4 N30 85.24(19) . . ?
O13 Dy4 Dy3 41.48(11) . . ?
O13 Dy4 N19 153.30(18) . . ?
O13 Dy4 N24 129.16(17) . . ?
O13 Dy4 N25 119.09(19) . . ?
O13 Dy4 N31 103.25(19) . . ?
O13 Dy4 N36 84.37(18) . . ?
O13 Dy4 N30 62.24(18) . . ?
O16 Dy4 Dy3 42.08(12) . . ?
O16 Dy4 O13 65.40(16) . . ?
O16 Dy4 N19 92.48(19) . . ?
O16 Dy4 N24 88.97(16) . . ?
O16 Dy4 N25 154.83(19) . . ?
O16 Dy4 N31 126.75(18) . . ?
O16 Dy4 N36 64.00(17) . . ?
O16 Dy4 N30 127.53(18) . . ?
N19 Dy4 Dy3 128.45(15) . . ?
N19 Dy4 N24 60.91(19) . . ?
N19 Dy4 N36 72.0(2) . . ?
N19 Dy4 N30 138.6(2) . . ?
N24 Dy4 Dy3 89.85(12) . . ?
N25 Dy4 Dy3 122.76(15) . . ?
N25 Dy4 N19 87.4(2) . . ?
N25 Dy4 N24 69.00(19) . . ?
N25 Dy4 N36 138.6(2) . . ?
N25 Dy4 N30 61.5(2) . . ?
N31 Dy4 Dy3 143.57(15) . . ?
N31 Dy4 N19 77.4(2) . . ?
N31 Dy4 N24 126.57(19) . . ?
N31 Dy4 N25 77.7(2) . . ?
N31 Dy4 N36 63.14(19) . . ?
N31 Dy4 N30 70.2(2) . . ?
N36 Dy4 Dy3 97.69(13) . . ?
N36 Dy4 N24 124.24(18) . . ?
N36 Dy4 N30 112.8(2) . . ?
N30 Dy4 Dy3 92.54(14) . . ?
N30 Dy4 N24 121.95(19) . . ?
Dy1 O1 Dy2 102.15(18) . . ?
C3 O1 Dy1 126.7(4) . . ?
C3 O1 Dy2 123.8(4) . . ?
C12 O2 Dy2 133.4(4) . . ?
Dy1 O4 Dy2 99.01(16) . . ?
C15 O4 Dy1 124.7(4) . . ?
C15 O4 Dy2 123.3(4) . . ?
C24 O5 Dy2 136.3(5) . . ?
Dy1 O7 Dy2 96.53(16) . . ?
C27 O7 Dy1 123.2(4) . . ?
C27 O7 Dy2 126.3(4) . . ?
C36 O8 Dy2 133.0(4) . . ?
C36 O9 Dy3 133.4(4) . . ?
Dy4 O10 Dy3 103.98(18) . . ?
C39 O10 Dy3 124.0(4) . . ?
C39 O10 Dy4 125.6(4) . . ?
C48 O11 Dy3 134.4(5) . . ?
Dy4 O13 Dy3 97.52(17) . . ?
C51 O13 Dy3 124.9(4) . . ?
C51 O13 Dy4 125.4(4) . . ?
C60 O14 Dy3 139.5(5) . . ?
Dy4 O16 Dy3 97.00(17) . . ?
C63 O16 Dy3 127.8(4) . . ?
C63 O16 Dy4 122.6(4) . . ?
C72 O17 Dy3 131.8(4) . . ?
C72 O18 Dy2 134.3(4) . . ?
N2 N1 Dy1 137.3(4) . . ?
N2 N1 C1 105.1(6) . . ?
C1 N1 Dy1 117.6(4) . . ?
N3 N2 N1 110.1(6) . . ?
N2 N3 N4 109.2(6) . . ?
C1 N4 N3 104.9(6) . . ?
N6 N5 C1 109.7(6) . . ?
N5 N6 Dy1 124.2(5) . . ?
N5 N6 C2 118.8(6) . . ?
C2 N6 Dy1 116.1(5) . . ?
N8 N7 Dy1 137.3(5) . . ?
N8 N7 C13 103.4(6) . . ?
C13 N7 Dy1 118.9(5) . . ?
N9 N8 N7 109.4(7) . . ?
N8 N9 N10 111.2(6) . . ?
C13 N10 N9 102.9(6) . . ?
N12 N11 C13 110.4(6) . . ?
N11 N12 Dy1 123.3(4) . . ?
N11 N12 C14 119.6(6) . . ?
C14 N12 Dy1 116.7(4) . . ?
N14 N13 Dy1 135.3(5) . . ?
C25 N13 Dy1 117.4(4) . . ?
C25 N13 N14 104.3(6) . . ?
N15 N14 N13 109.5(6) . . ?
N14 N15 N16 109.0(6) . . ?
C25 N16 N15 105.3(6) . . ?
N18 N17 C25 109.7(6) . . ?
N17 N18 Dy1 123.0(4) . . ?
N17 N18 C26 118.0(6) . . ?
C26 N18 Dy1 118.6(4) . . ?
N20 N19 Dy4 135.9(5) . . ?
C37 N19 Dy4 120.0(5) . . ?
C37 N19 N20 104.1(6) . . ?
N21 N20 N19 109.8(6) . . ?
N20 N21 N22 109.9(6) . . ?
C37 N22 N21 103.8(6) . . ?
N24 N23 C37 109.2(6) . . ?
N23 N24 Dy4 125.2(4) . . ?
N23 N24 C38 118.8(6) . . ?
C38 N24 Dy4 115.1(4) . . ?
N26 N25 Dy4 137.4(5) . . ?
C49 N25 Dy4 117.6(5) . . ?
C49 N25 N26 104.4(6) . . ?
N27 N26 N25 110.1(7) . . ?
N26 N27 N28 109.3(7) . . ?
C49 N28 N27 104.6(7) . . ?
N30 N29 C49 109.7(7) . . ?
N32 N31 Dy4 137.8(5) . . ?
C61 N31 Dy4 117.6(5) . . ?
C61 N31 N32 104.4(6) . . ?
N33 N32 N31 109.9(6) . . ?
N32 N33 N34 109.4(6) . . ?
C61 N34 N33 103.8(6) . . ?
N36 N35 C61 110.2(6) . . ?
N35 N36 Dy4 122.6(5) . . ?
N35 N36 C62 118.1(6) . . ?
C62 N36 Dy4 119.0(5) . . ?
N29 N30 Dy4 123.1(5) . . ?
N29 N30 C50 118.4(7) . . ?
C50 N30 Dy4 118.1(5) . . ?
N1 C1 N5 126.3(6) . . ?
N4 C1 N1 110.7(6) . . ?
N4 C1 N5 123.0(6) . . ?
N6 C2 C3 110.3(6) . . ?
N6 C2 C11 128.9(7) . . ?
C3 C2 C11 120.8(7) . . ?
O1 C3 C2 119.1(6) . . ?
O1 C3 C4 120.8(6) . . ?
C4 C3 C2 120.1(6) . . ?
C3 C4 C12 122.2(6) . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 C12 118.7(7) . . ?
C4 C5 C6 122.4(7) . . ?
C7 C6 C5 119.5(7) . . ?
C11 C6 C5 119.8(7) . . ?
C11 C6 C7 120.7(7) . . ?
C8 C7 C6 120.1(8) . . ?
C7 C8 C9 119.4(8) . . ?
C10 C9 C8 122.2(8) . . ?
C9 C10 C11 120.3(7) . . ?
C6 C11 C2 117.5(7) . . ?
C6 C11 C10 117.3(7) . . ?
C10 C11 C2 125.1(7) . . ?
O2 C12 C4 118.3(6) . . ?
O3 C12 O2 123.4(6) . . ?
O3 C12 C4 118.2(6) . . ?
N7 C13 N11 124.6(6) . . ?
N10 C13 N7 113.1(7) . . ?
N10 C13 N11 122.3(7) . . ?
N12 C14 C23 127.1(7) . . ?
C15 C14 N12 111.4(6) . . ?
C15 C14 C23 121.4(7) . . ?
O4 C15 C14 121.6(6) . . ?
O4 C15 C16 118.6(6) . . ?
C14 C15 C16 119.8(6) . . ?
C15 C16 C24 119.9(6) . . ?
C17 C16 C15 119.4(7) . . ?
C17 C16 C24 120.6(7) . . ?
C16 C17 C18 121.4(7) . . ?
C19 C18 C17 118.8(7) . . ?
C23 C18 C17 120.7(7) . . ?
C23 C18 C19 120.4(7) . . ?
C20 C19 C18 120.5(8) . . ?
C19 C20 C21 119.6(8) . . ?
C22 C21 C20 121.1(8) . . ?
C21 C22 C23 120.8(8) . . ?
C18 C23 C14 116.8(7) . . ?
C22 C23 C14 125.7(7) . . ?
C22 C23 C18 117.5(7) . . ?
O5 C24 C16 115.8(6) . . ?
O6 C24 O5 125.5(7) . . ?
O6 C24 C16 118.6(7) . . ?
N13 C25 N17 124.9(6) . . ?
N16 C25 N13 111.8(6) . . ?
N16 C25 N17 123.2(7) . . ?
N18 C26 C27 111.5(6) . . ?
N18 C26 C35 127.2(6) . . ?
C27 C26 C35 121.3(6) . . ?
O7 C27 C26 122.0(6) . . ?
O7 C27 C84 120.0(6) . . ?
C26 C27 C84 118.1(6) . . ?
C84 C29 C30 123.0(7) . . ?
C29 C30 C35 119.9(6) . . ?
C31 C30 C29 119.9(7) . . ?
C31 C30 C35 120.2(7) . . ?
C32 C31 C30 120.9(7) . . ?
C31 C32 C33 119.2(7) . . ?
C34 C33 C32 121.5(7) . . ?
C33 C34 C35 120.8(7) . . ?
C30 C35 C26 117.1(6) . . ?
C34 C35 C26 125.6(7) . . ?
C34 C35 C30 117.3(7) . . ?
O8 C36 C84 117.4(6) . . ?
O9 C36 O8 124.3(6) . . ?
O9 C36 C84 118.1(6) . . ?
N19 C37 N23 124.2(7) . . ?
N22 C37 N19 112.4(6) . . ?
N22 C37 N23 123.3(7) . . ?
N24 C38 C39 109.0(6) . . ?
N24 C38 C47 129.3(7) . . ?
C47 C38 C39 121.7(7) . . ?
O10 C39 C38 120.5(6) . . ?
O10 C39 C40 119.8(7) . . ?
C38 C39 C40 119.6(7) . . ?
C39 C40 C48 121.8(7) . . ?
C41 C40 C39 118.3(7) . . ?
C41 C40 C48 119.9(7) . . ?
C40 C41 C42 122.8(7) . . ?
C41 C42 C47 119.5(7) . . ?
C43 C42 C41 119.7(7) . . ?
C43 C42 C47 120.8(7) . . ?
C44 C43 C42 120.7(8) . . ?
C43 C44 C45 119.7(8) . . ?
C46 C45 C44 121.0(8) . . ?
C45 C46 C47 121.4(8) . . ?
C38 C47 C42 117.8(7) . . ?
C38 C47 C46 125.8(7) . . ?
C46 C47 C42 116.2(7) . . ?
O11 C48 C40 118.3(6) . . ?
O12 C48 O11 124.5(7) . . ?
O12 C48 C40 117.2(7) . . ?
N25 C49 N29 125.4(7) . . ?
N28 C49 N25 111.6(7) . . ?
N28 C49 N29 122.9(7) . . ?
N30 C50 C51 111.1(7) . . ?
N30 C50 C59 128.0(7) . . ?
C51 C50 C59 120.7(7) . . ?
O13 C51 C50 119.7(6) . . ?
O13 C51 C52 121.4(6) . . ?
C50 C51 C52 118.9(7) . . ?
C51 C52 C60 121.6(6) . . ?
C53 C52 C51 120.3(7) . . ?
C53 C52 C60 118.0(7) . . ?
C52 C53 C54 122.5(8) . . ?
C53 C54 C59 119.3(7) . . ?
C55 C54 C53 120.1(8) . . ?
C55 C54 C59 120.6(8) . . ?
C56 C55 C54 120.5(9) . . ?
C55 C56 C57 119.4(9) . . ?
C58 C57 C56 122.0(9) . . ?
C57 C58 C59 120.0(10) . . ?
C54 C59 C50 117.9(7) . . ?
C58 C59 C50 124.6(9) . . ?
C58 C59 C54 117.4(8) . . ?
O14 C60 C52 118.3(7) . . ?
O15 C60 O14 123.5(7) . . ?
O15 C60 C52 118.2(6) . . ?
N31 C61 N34 112.4(6) . . ?
N31 C61 N35 125.9(6) . . ?
N34 C61 N35 121.7(7) . . ?
N36 C62 C63 111.1(6) . . ?
N36 C62 C71 127.1(6) . . ?
C63 C62 C71 121.8(6) . . ?
O16 C63 C62 122.8(6) . . ?
O16 C63 C64 120.2(6) . . ?
C62 C63 C64 117.0(6) . . ?
C63 C64 C72 120.1(6) . . ?
C65 C64 C63 120.7(6) . . ?
C65 C64 C72 119.0(6) . . ?
C64 C65 C66 122.9(7) . . ?
C65 C66 C71 119.1(7) . . ?
C67 C66 C65 120.2(7) . . ?
C67 C66 C71 120.6(7) . . ?
C68 C67 C66 121.3(7) . . ?
C67 C68 C69 118.3(7) . . ?
C70 C69 C68 122.2(7) . . ?
C69 C70 C71 120.8(7) . . ?
C66 C71 C62 117.8(6) . . ?
C70 C71 C62 125.6(7) . . ?
C70 C71 C66 116.6(7) . . ?
O17 C72 C64 116.9(6) . . ?
O18 C72 O17 124.9(6) . . ?
O18 C72 C64 118.0(6) . . ?
C27 C84 C36 121.1(6) . . ?
C29 C84 C27 120.2(7) . . ?
C29 C84 C36 118.4(6) . . ?
C113 N43 C114 121.7(10) . . ?
C113 N43 C115 120.8(10) . . ?
C115 N43 C114 117.3(10) . . ?
O21 C113 N43 126.4(12) . . ?
C75 N37 C73 112.2(10) . . ?
C75 N37 C77 116.2(10) . . ?
C77 N37 C73 111.3(10) . . ?
N37 C73 C74 113.6(9) . . ?
N37 C75 C76 114.4(10) . . ?
C78 C77 N37 114.5(11) . . ?
C79 N38 C81 111.3(6) . . ?
C79 N38 C83 113.7(6) . . ?
C83 N38 C81 112.0(6) . . ?
N38 C79 C80 114.0(7) . . ?
N38 C81 C82 111.0(7) . . ?
C85 C83 N38 111.3(7) . . ?
C107 N39 C105 107.3(13) . . ?
C107 N39 C110 109.0(17) . . ?
C110 N39 C105 102.3(14) . . ?
C104 N39 C108 110.9(12) . . ?
C111 N39 C104 121.7(13) . . ?
C111 N39 C108 115.9(14) . . ?
C106 C105 N39 106.6(14) . . ?
N39 C107 C109 107.3(13) . . ?
C1A C110 N39 128(3) . . ?
N39 C104 C106 111.3(12) . . ?
C109 C108 N39 114.7(16) . . ?
N39 C111 C112 111.1(18) . . ?
C100 N40 C98 111.3(7) . . ?
C100 N40 C102 110.7(9) . . ?
C102 N40 C98 111.5(8) . . ?
C99 C98 N40 114.0(8) . . ?
N40 C100 C101 112.2(8) . . ?
N40 C102 C103 107.6(12) . . ?
C92 N41 C94 110.5(9) . . ?
C96 N41 C92 111.3(9) . . ?
C96 N41 C94 113.0(11) . . ?
C93 C92 N41 114.3(8) . . ?
N41 C94 C95 113.6(12) . . ?
N41 C96 C97 112.4(10) . . ?
C88 N42 C86 113.1(7) . . ?
C88 N42 C90 114.6(7) . . ?
C90 N42 C86 110.9(7) . . ?
C87 C86 N42 114.1(8) . . ?
N42 C88 C89 112.7(7) . . ?
N42 C90 C91 115.2(8) . . ?
N44 C116 C117 175(3) . . ?
N45 C119 C118 165(3) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.414 0.502 0.769 13 0 ' '
2 0.586 0.498 0.231 13 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.753
_oxdiff_exptl_absorpt_empirical_full_min 0.144
